This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi...This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.展开更多
The microstructure,fracture mechanisms,deformation modes,and their correlation with the mechanical properties of Mg-Zn-Gd alloys were analyzed,considering the influence of Y and Nd additions.Increasing Y content and d...The microstructure,fracture mechanisms,deformation modes,and their correlation with the mechanical properties of Mg-Zn-Gd alloys were analyzed,considering the influence of Y and Nd additions.Increasing Y content and decreasing Nd content resulted in an increase in grain size from 17.2 to 29.2μm,and two types of LPSO phases,14 H and 18 R,formed in the alloy.The mechanical properties of the alloys were predominantly influenced by the LPSO phase,with the grain size effect being relatively minor.Based on this analysis,higher Y and lower Nd contents enhanced the tensile strength,yield strength,and elongation of the alloys,with additional improvements observed following solid solution treatment.Changes in Y and Nd content caused a shift in fracture patterns,transitioning from ductile fracture to brittle fracture and then to mixed fracture.Following solid solution treatment,the alloy progressively transitions from intergranular to a combination of ductile and deconvolutional fracture.The deformation modes observed at each stage are as follows:an increase in LPSO phases and twins activates pyramidal slip and suppresses prismatic slip.展开更多
Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulli...Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M （M=Ti, Al） and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAINb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5% （mole fraction）.展开更多
Triangular silver nanoplates in aqueous solvent and on the surface of quartz substrate have been synthesized by seed-mediated growth approach in the presence of tannin.It was found that both the amount of tannin and t...Triangular silver nanoplates in aqueous solvent and on the surface of quartz substrate have been synthesized by seed-mediated growth approach in the presence of tannin.It was found that both the amount of tannin and the small triangular silver nanoplate seeds added to the growth solution are the key factors to modulation absorption band of triangular silver nanoplates.The optical in-plane dipole surface plasmon resonance (SPR) bands of these Ag nanoplates can be tuned from 608 nm to 980 nm via tannin deoxidization method.The formation mechanism of triangular silver nanoplates was proposed.The tannin deoxidization method realizes a convenient modulation of the absorption band of Ag nanostructures within the visible near-infrared (IR) region both in aqueous solvent and on substrates under mild conditions.展开更多
Silver nano-particles with average diameter of about 60 nm were compacted in a high-strength mold under different pressures at 523 K to produce nano-structured Ag solid materials. The structure and characteristic of t...Silver nano-particles with average diameter of about 60 nm were compacted in a high-strength mold under different pressures at 523 K to produce nano-structured Ag solid materials. The structure and characteristic of the nano-structured Ag solid materials (NSS-Ag) were studied using X-ray diffraction (XRD), scanning electron microscope (SEM) and Raman spectrometer. The NSS-Ag could be used as highly efficient surface-enhanced Raman scattering (SERS) active substrates. The common probe molecules Rhodamine 6G (R6G, 1×10-10 mol/L) were used to test the SERS activity on these substrates at very low concentrations. It is found that the SERS enhancement ability is dependent on the density of NSS-Ag. When the relative density of NSS-Ag is 83.87%, the materials reveal great SERS signal.展开更多
The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density ...The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.展开更多
The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory,in which the generalized-gradient approximation(GG...The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory,in which the generalized-gradient approximation(GGA) was used to describe the exchange-correlation potential.Starting from the elastic constants,bulk modulus,shear modulus,elastic modulus and Poisson ratio of Al-doped MoSi2 were obtained by using the Hill method.The results indicate that conductivity of Al-doped MoSi2 is improved to some extent in comparison with that of pure MoSi2 due to the orbit hybridization of Mo 4d,Al 3p and Si 3p electrons.In addition,calculations show that the elastic modulus and the brittleness of Al-doped MoSi2 are smaller than those of pure MoSi2,which implies that it is feasible to toughen MoSi2 by doping Al.The agreement of the conclusion with experiment shows that the present theory is reasonable.展开更多
As an energetic material of great interest,the work capacity of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate(TKX-50)has been questioned recently.Although some research groups have explored the reasons for the l...As an energetic material of great interest,the work capacity of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate(TKX-50)has been questioned recently.Although some research groups have explored the reasons for the low working ability of TKX-50,the plane impact experiment on powdered TKX-50 is obviously closer to the practical application,and the conclusions based on this are more guiding.Hence,we performed shock Hugoniot measurements of powdered TKX-50 between 5.65 and 16.29 GPa.The plane impact experiments of powdered TKX-50 were carried out and the shocked Raman spectra were collected.By Raman spectroscopy analysis,a new peak of powdered TKX-50 was found between19.47 GPa and 24.96 GPa,which may be caused by decomposition/phase transition and was related with the low work capacity.展开更多
The response wavelength of the blocked-impurity-band(BIB)structured infrared detector can reach 200µm,which is the most important very long wavelength infrared astronomical detector.The ion implantation method gr...The response wavelength of the blocked-impurity-band(BIB)structured infrared detector can reach 200µm,which is the most important very long wavelength infrared astronomical detector.The ion implantation method greatly simplifies the fabrication process of the device,but it is easy to cause lattice damage,introduce crystalline defects,and lead to the increase of the dark current of detectors.Herein,the boron-doped germanium ion implantation process was studied,and the involved lattice damage mechanism was discussed.Experimental conditions involved using 80 keV energy for boron ion implantation,with doses ranging from 1×10^(13)cm^(-2)to 3×10^(15)cm^(-2).After implantation,thermal annealing at 450℃was implemented to optimize dopant activation and mitigate the effects of ion implantation.Various sophisticated characterization techniques,including X-ray dif⁃fraction(XRD),Raman spectroscopy,X-ray photoelectron spectroscopy(XPS),and secondary ion mass spec⁃trometry(SIMS)were used to clarify lattice damage.At lower doses,no notable structural alterations were ob⁃served.However,as the dosage increased,specific micro distortions became apparent,which could be attributed to point defects and residual strain.The created lattice damage was recovered by thermal treatment,however,an irreversible strain induced by implantation still existed at heavily dosed samples.展开更多
As a potential alternative energy source in the quantum regime,a quantum battery inevitably experiences a process where the extracted work decreases due to the environmental decoherence.To inhibit the energy dissipati...As a potential alternative energy source in the quantum regime,a quantum battery inevitably experiences a process where the extracted work decreases due to the environmental decoherence.To inhibit the energy dissipation,we have put forward a scheme of a moving atom battery in a lossy cavity coupled to a structured environment.We investigate the dynamics of the maximally extracted work called the ergotropy by the open quantum system approach.It is found out that the decay of quantum work is significantly retarded in the non-Markovian environment.In contrast to the static case,the storage performance of the quantum battery is improved when the atom is in motion.The effect of energy preservation becomes more pronounced at higher velocities.Both the momery effect and motion control can play a positive role in extending the discharge lifetime.In addition,we have investigated the effects of environmental temperature,random noises,and quantum entanglement.These present results provides a feasible protocol for the open quantum battery.展开更多
CeO_(2) based semiconductor are widely used in solar-driven photothermal catalytic dry reforming of methane(DRM)reaction,but still suffer from low activity and low light utilization efficiency.This study developed gra...CeO_(2) based semiconductor are widely used in solar-driven photothermal catalytic dry reforming of methane(DRM)reaction,but still suffer from low activity and low light utilization efficiency.This study developed graphite-CeO_(2) interfaces to enhance solar-driven photothermal catalytic DRM.Compared with carbon nanotubes-modified CeO_(2)(CeO_(2)-CNT),graphite-modified CeO_(2)(CeO_(2)-GRA)constructed graphite-CeO_(2) interfaces with distortion in CeO_(2),leading to the formation abundant oxygen vacancies.These graphite-CeO_(2) interfaces with oxygen vacancies enhanced optical absorption and promoted the generation and separation of photogenerated carriers.The high endothermic capacity of graphite elevated the catalyst surface temperature from 592.1−691.3℃,boosting light-to-thermal conversion.The synergy between photogenerated carriers and localized heat enabled Ni/CeO_(2)-GRA to achieve a CO production rate of 9985.6 mmol/(g·h)(vs 7192.4 mmol/(g·h)for Ni/CeO_(2))and a light-to-fuel efficiency of 21.8%(vs 13.8%for Ni/CeO_(2)).This work provides insights for designing graphite-semiconductor interfaces to advance photothermal catalytic efficiency.展开更多
Aluminized explosives exhibit excellent performance because the oxidation of aluminum(Al)powders enhances the pressure and temperature of detonation products.However,the equation of state(EOS)of detonation products ha...Aluminized explosives exhibit excellent performance because the oxidation of aluminum(Al)powders enhances the pressure and temperature of detonation products.However,the equation of state(EOS)of detonation products has not been understood well.In the present study,we conducted long-time tests(approximately 1 ms)of a metal rod driven by detonation products of RDX,RDX/Li F,and RDX/Al.In addition,we used laser velocimetry(PDV)to measure the freesurface velocity of the rod.Thermochemical code DLCHEQ was successfully applied to the hydrodynamic program SSS to perform the roddriven test,and a novel method was established to study the EOS of detonation products from the perspective of composition.The reliability of DLCEHQ was validated by a small deviation(<10%)between the experimental rod free-surface velocity of RDX and the calculated results;the deviation was considerably less than that from the results obtained using the JWL EOS and ideal-gas EOS.The endothermic process and the reaction of Al powders(Al+H_(2)O+NO+CO_(2)→CO+H_(2)+N_(2)+Al_(2)O_(3))were analyzed by calculating the rod free-surface velocity of RDX/Li F and RDX/Al,respectively.The results of the present study demonstrated that the thermodynamic state of Al powders has notable influence on the EOS of aluminized detonation products,and the findings were compared with those of previous studies.First,the temperature equilibrium between Al powders and CHNO products is not always achieved,and the disequilibrium is more obvious when the reaction of Al powders is stronger.Second,the reaction rate of Al powders depends on pressure and Al content.Finally,the endothermic process of Al powders has a high contribution to the decrease in the work ability of RDX/Al instead of the gasconsumption mechanism of the Al reaction.More than half of the reaction heat of Al powders is used to heat itself,whereas the gas consumption during the reaction is negligible.展开更多
Silver nanostructure compact aggregates on the surface of quartz glass substrates were synthesized by small gold seeds with the assistance of poly vinypyrrolidone (PVP) and irradiation of fluorescent lamp. The formati...Silver nanostructure compact aggregates on the surface of quartz glass substrates were synthesized by small gold seeds with the assistance of poly vinypyrrolidone (PVP) and irradiation of fluorescent lamp. The formation mechanism of silver nanostructure was proposed. The results show that both the PVP and the light irradiation are the keys to in-situ growth of silver nanostructure on quartz glass substrates. The silver nanostructure of the substrates which finally grow up to 150 nm after 20 h irradiation exhibits irregular shape, and some of nanoparticles stack to form bilayer. A new broad band appears in the absorption spectra of the substrates due to the interparticle dipole?dipole coupling of surface plasmon resonance response of the triangular silver nanoplate particles, which red shifts 600?800 nm as the particles grow up. The substrates have an emission band centered at 400 nm on their fluorescence spectra, and the fluorescence intensity shrinks as the average size of the silver nanostructure increases. The strongest SERS signal of SERS-active substrate is fabricated after 16 h.展开更多
CsgA protein monomers consist of aβ-helix of five repeat units possessing several conservative residues and thus,inherently fibrillate.CsgA protein monomers could self-assemble into hierarchical nanofiber structure c...CsgA protein monomers consist of aβ-helix of five repeat units possessing several conservative residues and thus,inherently fibrillate.CsgA protein monomers could self-assemble into hierarchical nanofiber structure cross multiple scales after expression and secretion by E.Coli cells.Previous researches show that CsgA nanofibers could provide adhesion,stiffness,and mechanical homogeneity for the biofilms,host cells’fibronectin binding for internalization,or protection against phage attack.CsgA nanofibers have obtained various applications in material science and synthetic biology.To illustrate,CsgA nanofibers have characteristics of intrinsic hierarchical structures across multiple scales,robustness in harsh environments and programmable functionality via biological tools.Studying the force spectrum or mechanical properties of the nanofiber can provide fundamental information of self-assembly process and ultra-stability in extreme conditions.Single molecule techniques such as atomic force microscopy,optical tweezers,and magnetic tweezers have been widely applied to study proteins.In these studies,proteins are usually chemically conjugated or genetically constructed to have a tag such as histidine,cysteine or biotin.Genetic engineering requires modification of the plasmids encoding the specific protein,and also involve special protein expression and purification.Such study needs collaboration from multi-disciplinary.It normally studies one protein at a time which gives out clear signal but lacks throughput and efficiency.Here we have established a simple method to measure all kinds of proteins without labels.The carboxyl terminus of a protein is attached to the amine group on a magnetic bead,and the amine terminus of the protein is attached to glutaraldehyde on the glass slide.Then we used magnetic tweezers to manipulate and stretched the bead and protein.Extension versus rotation relation was used to identify a single protein or protein fibril.The fiber under tension is also observed by Scanning Electronic Microcopy which convinces that single CsgA-His fibril is linked to a microbead.The peak of diameter distribution is around 15 nm.The fracture of fibers was observed in real time on SEM.Force-extension curves of single fibers are obtained in real time.The force-extension curves generally agree with the worm like chain model.The persistence lengths from the fitting are from 0.9 to 49.8 nm.The elongation ratio increases gradually with force until reaches a plateau.The maximum elongation ratio of 78 nanofibers were made into an elongation ratio distribution diagram,more than half of CsgA-His nanofibers has an elongation ratio from 0 to 2,some are distributed in 2~10,and a few are distributed in 10~18.The maximum elongation ratio of CsgA-His nanofibers is 17.1,indicating that the fibril’s flexibility is much higher than DNA or silk fiber.For forces less than 20 pN,the extension was reversible.With a 42.1 pN holding force,the extension jumped in steps of from 30 to 365 nm and was irreversible.At the scale tested,the jumps corresponded to the unfolding of multiple beta sheets in the fiber.Work for CsgA-His nanofibers during stretching increase with the normalized strain fractions.The experimental data agree with a theoretical prediction for a single CsgA protein from a SMD calculation.Therefore,our results provide key information for the understandings of CsgA protein nanofiber assembly and biofilm robustness.展开更多
Compared to conventional quantum dot light-emitting diodes,tandem quantum dot light-emitting diodes(TQLEDs)possess higher device efficiency and more applications in the field of flat panel display and solid-state ligh...Compared to conventional quantum dot light-emitting diodes,tandem quantum dot light-emitting diodes(TQLEDs)possess higher device efficiency and more applications in the field of flat panel display and solid-state lighting in the future.The TQLED is a multilayer structure device which connects two or more light-emitting units by using an interconnection layer(ICL),which plays an extremely important role in the TQLED.Therefore,realizing an effective ICL is the key to obtain high-efficiency TQLEDs.In this work,the p-type materials polys(3,4-ethylenedioxythiophene),poly(styrenesulfonate)(PEDOT:PSS)and the n-type material zinc magnesium oxide(ZnMgO),were used,and an effective hybrid ICL,the PEDOT:PSS-GO/ZnMgO,was obtained by doping graphene oxide(GO)into PEDOT:PSS.The effect of GO additive on the ICL was systematically investigated.It exhibits that the GO additive brought the fine charge carrier generation and injection capacity simultaneously.Thus,the all solutionprocessed red TQLEDs were prepared and characterized for the first time.The maximum luminance of 40877 cd/m^(2) and the highest current efficiency of 19.6 cd/A were achieved,respectively,showing a 21%growth and a 51%increase when compared with those of the reference device without GO.The encouraging results suggest that our investigation paves the way for efficient all solution-processed TQLEDs.展开更多
By combination of the transient Raman spectroscopic measurement and the density functional theoretical calculations,the structural evolution and stability of TATB under shock compression was investigated.Due to the im...By combination of the transient Raman spectroscopic measurement and the density functional theoretical calculations,the structural evolution and stability of TATB under shock compression was investigated.Due to the improvement in synchronization control between two-stage light gas gun and the transient Raman spectra acquisition,as well as the sample preparation,the Raman peak of the N-O mode of TATB was firstly observed under shock pressure up to 13.6 GPa,noticeably higher than the upper limit of 8.5 GPa reported in available literatures.By taking into account of the continuous shift of the main peak and other observed Raman peaks,we did not distinguish any structural transition or any new species.Moreover,both the present Raman spectra and the time-resolved radiation of TATB during shock loading showed that TATB exhibits higher chemical stability than previous declaration.To reveal the detailed structural response and evolution of TATB under compression,the density functional theoretical calculations were conducted,and it was found that the pressure make N-O bond lengths shorter,nitro bond angles larger,and intermolecular and intra-molecular hydrogen bond interactions enhanced.The observed red shift of Raman peak was ascribed to the abnormal enhancement of H-bound effect on the scissor vibration mode of the nitro group.展开更多
Employing first-principles calculations based on density functional theory,we establish the high-pressure phase diagrams for XeN_(3) and XeN_(6),and investigate their electronic and superconducting properties under hi...Employing first-principles calculations based on density functional theory,we establish the high-pressure phase diagrams for XeN_(3) and XeN_(6),and investigate their electronic and superconducting properties under high pressure.Our results indicate that at their respective lowest stable pressures,XeN_(3) is a direct-bandgap semiconductor with a bandgap of 1.64 eV,whereas XeN_(6) is an indirect-bandgap material with a bandgap of 1.45 eV,which transitions to a metallic state as pressure increases.The density of states analysis reveals significant hybridization between N-2p and Xe-5p orbitals,with contributions to the Fermi level predominantly from these orbitals.Additionally,it was found that XeN_(6) becomes a superconductor under high pressures after metallization,with its superconducting transition temperature showing a linear dependence on pressure.展开更多
Utilizing the first-principles calculation method of density functional theory,we investigate the electronic and mechanical properties of metal azides MN_(3)(M=Li,Na,Ag,Cu)and X(N_(3))_(2)(X=Cu,Hg,Pb),and explore thei...Utilizing the first-principles calculation method of density functional theory,we investigate the electronic and mechanical properties of metal azides MN_(3)(M=Li,Na,Ag,Cu)and X(N_(3))_(2)(X=Cu,Hg,Pb),and explore their correlation with impact sensitivity.The findings indicate that the impact sensitivities of the seven metal azides can be roughly ranked by considering both the band gap of the crystal and the relative atomic mass energy of the metal.Furthermore,it is suggested that the strong covalent nature of the metal-N in the upper valence band may be a significant factor contributing to the sensitivity observed in Cu(N_(3))_(2)and CuN_(3).The dominance of azide in the upper valence band while that of metal cations in lower conduction bands could explain why Hg(N_(3))_(2)and Pb(N_(3))_(2)exhibit higher sensitivity levels.Additionally,an analysis on mechanical properties reveals that the mechanical properties of metal azides will greatly affect their impact sensitivity,and the compression resistance is the most influential factor.展开更多
A radical C−C-coupling reaction of acetonitrile into succinonitrile over hydrophobic TiO_(2) photocatalyst with enhanced catalytic activity was developed.In addition,the usage of a flow reactor further improved the ph...A radical C−C-coupling reaction of acetonitrile into succinonitrile over hydrophobic TiO_(2) photocatalyst with enhanced catalytic activity was developed.In addition,the usage of a flow reactor further improved the photon utilization efficiency for succinonitrile synthesis at room temperature.The space time yield of succinonitrile reached 55.59μmol/(g·h)over hydrophobic TiO_(2) catalyst,which was much higher than that of pristine TiO_(2)(4.23μmol/(g·h)).Mechanistic studies revealed that the hydrophobic modification of TiO_(2) promoted the separation and transfer of photogenerated carriers,as well as suppressed their recombination.Hydrophobic TiO_(2) also enhanced the adsorption of−CH3 of acetonitrile,thus facilitating the activation of C−H bond and the utilization efficiency of photocarriers.展开更多
文摘This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
基金Project(2024QN05053)supported by the Natural Science Foundation of Inner Mongolia,ChinaProjects(U24A20106,51931005,52171048)supported by the National Natural Science Foundation of ChinaProject(2020ZDLGY12-02)supported by the Key Industry Innovation Chain Project of Shaanxi Province,China。
文摘The microstructure,fracture mechanisms,deformation modes,and their correlation with the mechanical properties of Mg-Zn-Gd alloys were analyzed,considering the influence of Y and Nd additions.Increasing Y content and decreasing Nd content resulted in an increase in grain size from 17.2 to 29.2μm,and two types of LPSO phases,14 H and 18 R,formed in the alloy.The mechanical properties of the alloys were predominantly influenced by the LPSO phase,with the grain size effect being relatively minor.Based on this analysis,higher Y and lower Nd contents enhanced the tensile strength,yield strength,and elongation of the alloys,with additional improvements observed following solid solution treatment.Changes in Y and Nd content caused a shift in fracture patterns,transitioning from ductile fracture to brittle fracture and then to mixed fracture.Following solid solution treatment,the alloy progressively transitions from intergranular to a combination of ductile and deconvolutional fracture.The deformation modes observed at each stage are as follows:an increase in LPSO phases and twins activates pyramidal slip and suppresses prismatic slip.
基金Project(07JJ3102) supported by Hunan Provincial Natural Science Foundation,ChinaProject(k0902132-11) supported by Changsha Municipal Science and Technology,China
文摘Based on the pseudo potential plane-wave method of density functional theory （DFT）, Ti1-xNbxAk （x=0, 0.062 5, 0.083 3, 0.125, 0.250） crystals＇ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M （M=Ti, Al） and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAINb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5% （mole fraction）.
基金Project(10804101) supported by the National Natural Science Foundation of ChinaProject(2007CB815102) supported by the National Basic Research Program of ChinaProject(2007B08007) supported by the Science and Technology Development Foundation of Chinese Academy of Engineering Physics
文摘Triangular silver nanoplates in aqueous solvent and on the surface of quartz substrate have been synthesized by seed-mediated growth approach in the presence of tannin.It was found that both the amount of tannin and the small triangular silver nanoplate seeds added to the growth solution are the key factors to modulation absorption band of triangular silver nanoplates.The optical in-plane dipole surface plasmon resonance (SPR) bands of these Ag nanoplates can be tuned from 608 nm to 980 nm via tannin deoxidization method.The formation mechanism of triangular silver nanoplates was proposed.The tannin deoxidization method realizes a convenient modulation of the absorption band of Ag nanostructures within the visible near-infrared (IR) region both in aqueous solvent and on substrates under mild conditions.
基金Project(10804101) supported by the National Natural Science Foundation of ChinaProject(2007CB815102) supported by the National Basic Research Program of ChinaProject(2007B08007) supported by the Science and Technology Development Foundation of Chinese Academy of Engineering Physics
文摘Silver nano-particles with average diameter of about 60 nm were compacted in a high-strength mold under different pressures at 523 K to produce nano-structured Ag solid materials. The structure and characteristic of the nano-structured Ag solid materials (NSS-Ag) were studied using X-ray diffraction (XRD), scanning electron microscope (SEM) and Raman spectrometer. The NSS-Ag could be used as highly efficient surface-enhanced Raman scattering (SERS) active substrates. The common probe molecules Rhodamine 6G (R6G, 1×10-10 mol/L) were used to test the SERS activity on these substrates at very low concentrations. It is found that the SERS enhancement ability is dependent on the density of NSS-Ag. When the relative density of NSS-Ag is 83.87%, the materials reveal great SERS signal.
基金Project(07JJ3102)supported by the Natural Science Foundation of Hunan Province,ChinaProject(k0902132-11)supported by the Changsha Municipal Science and Technology,China
文摘The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.
基金Project(20080431025) supported by Chinese Postdoctoral Science FoundationProject(08JJ3005) supported by Hunan Provincial Natural Science Foundation of ChinaProject(2007) supported by Postdoctoral Science Foundation of Central South University,China
文摘The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory,in which the generalized-gradient approximation(GGA) was used to describe the exchange-correlation potential.Starting from the elastic constants,bulk modulus,shear modulus,elastic modulus and Poisson ratio of Al-doped MoSi2 were obtained by using the Hill method.The results indicate that conductivity of Al-doped MoSi2 is improved to some extent in comparison with that of pure MoSi2 due to the orbit hybridization of Mo 4d,Al 3p and Si 3p electrons.In addition,calculations show that the elastic modulus and the brittleness of Al-doped MoSi2 are smaller than those of pure MoSi2,which implies that it is feasible to toughen MoSi2 by doping Al.The agreement of the conclusion with experiment shows that the present theory is reasonable.
基金supported by the National Natural Science Foundation of China(Grant No.12072299)the Fundamental Research Funds for the Central Universities(Grant No.2682020ZT102)。
文摘As an energetic material of great interest,the work capacity of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate(TKX-50)has been questioned recently.Although some research groups have explored the reasons for the low working ability of TKX-50,the plane impact experiment on powdered TKX-50 is obviously closer to the practical application,and the conclusions based on this are more guiding.Hence,we performed shock Hugoniot measurements of powdered TKX-50 between 5.65 and 16.29 GPa.The plane impact experiments of powdered TKX-50 were carried out and the shocked Raman spectra were collected.By Raman spectroscopy analysis,a new peak of powdered TKX-50 was found between19.47 GPa and 24.96 GPa,which may be caused by decomposition/phase transition and was related with the low work capacity.
基金Supported by National Key R&D Program of China(2023YFA1608701)National Natural Science Foundation of China(62274168,11933006,U2141240)Hangzhou Leading Innovation and Entrepreneurship Team(TD2020002)。
文摘The response wavelength of the blocked-impurity-band(BIB)structured infrared detector can reach 200µm,which is the most important very long wavelength infrared astronomical detector.The ion implantation method greatly simplifies the fabrication process of the device,but it is easy to cause lattice damage,introduce crystalline defects,and lead to the increase of the dark current of detectors.Herein,the boron-doped germanium ion implantation process was studied,and the involved lattice damage mechanism was discussed.Experimental conditions involved using 80 keV energy for boron ion implantation,with doses ranging from 1×10^(13)cm^(-2)to 3×10^(15)cm^(-2).After implantation,thermal annealing at 450℃was implemented to optimize dopant activation and mitigate the effects of ion implantation.Various sophisticated characterization techniques,including X-ray dif⁃fraction(XRD),Raman spectroscopy,X-ray photoelectron spectroscopy(XPS),and secondary ion mass spec⁃trometry(SIMS)were used to clarify lattice damage.At lower doses,no notable structural alterations were ob⁃served.However,as the dosage increased,specific micro distortions became apparent,which could be attributed to point defects and residual strain.The created lattice damage was recovered by thermal treatment,however,an irreversible strain induced by implantation still existed at heavily dosed samples.
文摘As a potential alternative energy source in the quantum regime,a quantum battery inevitably experiences a process where the extracted work decreases due to the environmental decoherence.To inhibit the energy dissipation,we have put forward a scheme of a moving atom battery in a lossy cavity coupled to a structured environment.We investigate the dynamics of the maximally extracted work called the ergotropy by the open quantum system approach.It is found out that the decay of quantum work is significantly retarded in the non-Markovian environment.In contrast to the static case,the storage performance of the quantum battery is improved when the atom is in motion.The effect of energy preservation becomes more pronounced at higher velocities.Both the momery effect and motion control can play a positive role in extending the discharge lifetime.In addition,we have investigated the effects of environmental temperature,random noises,and quantum entanglement.These present results provides a feasible protocol for the open quantum battery.
文摘CeO_(2) based semiconductor are widely used in solar-driven photothermal catalytic dry reforming of methane(DRM)reaction,but still suffer from low activity and low light utilization efficiency.This study developed graphite-CeO_(2) interfaces to enhance solar-driven photothermal catalytic DRM.Compared with carbon nanotubes-modified CeO_(2)(CeO_(2)-CNT),graphite-modified CeO_(2)(CeO_(2)-GRA)constructed graphite-CeO_(2) interfaces with distortion in CeO_(2),leading to the formation abundant oxygen vacancies.These graphite-CeO_(2) interfaces with oxygen vacancies enhanced optical absorption and promoted the generation and separation of photogenerated carriers.The high endothermic capacity of graphite elevated the catalyst surface temperature from 592.1−691.3℃,boosting light-to-thermal conversion.The synergy between photogenerated carriers and localized heat enabled Ni/CeO_(2)-GRA to achieve a CO production rate of 9985.6 mmol/(g·h)(vs 7192.4 mmol/(g·h)for Ni/CeO_(2))and a light-to-fuel efficiency of 21.8%(vs 13.8%for Ni/CeO_(2)).This work provides insights for designing graphite-semiconductor interfaces to advance photothermal catalytic efficiency.
基金financial support provided by the National Natural Science Foundation of China(Grant No.11902276)the Natural Science Foundation of Sichuan Province(Grant No.2022NSFSC1802)+2 种基金the National Key Laboratory for Shock Wave and Detonation Physics of China(Grant No.JCKYS2019212007)the Original Scientific Research Instrument and Equipment Development Project of Southwest Jiaotong University(Grant No.XJ2021KJZK055)Sichuan Science and Technology Development Project(Grant No.2021ZYD0027)。
文摘Aluminized explosives exhibit excellent performance because the oxidation of aluminum(Al)powders enhances the pressure and temperature of detonation products.However,the equation of state(EOS)of detonation products has not been understood well.In the present study,we conducted long-time tests(approximately 1 ms)of a metal rod driven by detonation products of RDX,RDX/Li F,and RDX/Al.In addition,we used laser velocimetry(PDV)to measure the freesurface velocity of the rod.Thermochemical code DLCHEQ was successfully applied to the hydrodynamic program SSS to perform the roddriven test,and a novel method was established to study the EOS of detonation products from the perspective of composition.The reliability of DLCEHQ was validated by a small deviation(<10%)between the experimental rod free-surface velocity of RDX and the calculated results;the deviation was considerably less than that from the results obtained using the JWL EOS and ideal-gas EOS.The endothermic process and the reaction of Al powders(Al+H_(2)O+NO+CO_(2)→CO+H_(2)+N_(2)+Al_(2)O_(3))were analyzed by calculating the rod free-surface velocity of RDX/Li F and RDX/Al,respectively.The results of the present study demonstrated that the thermodynamic state of Al powders has notable influence on the EOS of aluminized detonation products,and the findings were compared with those of previous studies.First,the temperature equilibrium between Al powders and CHNO products is not always achieved,and the disequilibrium is more obvious when the reaction of Al powders is stronger.Second,the reaction rate of Al powders depends on pressure and Al content.Finally,the endothermic process of Al powders has a high contribution to the decrease in the work ability of RDX/Al instead of the gasconsumption mechanism of the Al reaction.More than half of the reaction heat of Al powders is used to heat itself,whereas the gas consumption during the reaction is negligible.
基金Projects(10804101,60908023)supported by the National Natural Science Foundation of ChinaProject(2007CB815102)supported by the National Basic Research Program of ChinaProject(2007B08007)supported by the Science and Technology Development Foundation of Chinese Academy of Engineering Physics
文摘Silver nanostructure compact aggregates on the surface of quartz glass substrates were synthesized by small gold seeds with the assistance of poly vinypyrrolidone (PVP) and irradiation of fluorescent lamp. The formation mechanism of silver nanostructure was proposed. The results show that both the PVP and the light irradiation are the keys to in-situ growth of silver nanostructure on quartz glass substrates. The silver nanostructure of the substrates which finally grow up to 150 nm after 20 h irradiation exhibits irregular shape, and some of nanoparticles stack to form bilayer. A new broad band appears in the absorption spectra of the substrates due to the interparticle dipole?dipole coupling of surface plasmon resonance response of the triangular silver nanoplate particles, which red shifts 600?800 nm as the particles grow up. The substrates have an emission band centered at 400 nm on their fluorescence spectra, and the fluorescence intensity shrinks as the average size of the silver nanostructure increases. The strongest SERS signal of SERS-active substrate is fabricated after 16 h.
基金supported by the National Science Foundation of China ( 11772133, 11372116)
文摘CsgA protein monomers consist of aβ-helix of five repeat units possessing several conservative residues and thus,inherently fibrillate.CsgA protein monomers could self-assemble into hierarchical nanofiber structure cross multiple scales after expression and secretion by E.Coli cells.Previous researches show that CsgA nanofibers could provide adhesion,stiffness,and mechanical homogeneity for the biofilms,host cells’fibronectin binding for internalization,or protection against phage attack.CsgA nanofibers have obtained various applications in material science and synthetic biology.To illustrate,CsgA nanofibers have characteristics of intrinsic hierarchical structures across multiple scales,robustness in harsh environments and programmable functionality via biological tools.Studying the force spectrum or mechanical properties of the nanofiber can provide fundamental information of self-assembly process and ultra-stability in extreme conditions.Single molecule techniques such as atomic force microscopy,optical tweezers,and magnetic tweezers have been widely applied to study proteins.In these studies,proteins are usually chemically conjugated or genetically constructed to have a tag such as histidine,cysteine or biotin.Genetic engineering requires modification of the plasmids encoding the specific protein,and also involve special protein expression and purification.Such study needs collaboration from multi-disciplinary.It normally studies one protein at a time which gives out clear signal but lacks throughput and efficiency.Here we have established a simple method to measure all kinds of proteins without labels.The carboxyl terminus of a protein is attached to the amine group on a magnetic bead,and the amine terminus of the protein is attached to glutaraldehyde on the glass slide.Then we used magnetic tweezers to manipulate and stretched the bead and protein.Extension versus rotation relation was used to identify a single protein or protein fibril.The fiber under tension is also observed by Scanning Electronic Microcopy which convinces that single CsgA-His fibril is linked to a microbead.The peak of diameter distribution is around 15 nm.The fracture of fibers was observed in real time on SEM.Force-extension curves of single fibers are obtained in real time.The force-extension curves generally agree with the worm like chain model.The persistence lengths from the fitting are from 0.9 to 49.8 nm.The elongation ratio increases gradually with force until reaches a plateau.The maximum elongation ratio of 78 nanofibers were made into an elongation ratio distribution diagram,more than half of CsgA-His nanofibers has an elongation ratio from 0 to 2,some are distributed in 2~10,and a few are distributed in 10~18.The maximum elongation ratio of CsgA-His nanofibers is 17.1,indicating that the fibril’s flexibility is much higher than DNA or silk fiber.For forces less than 20 pN,the extension was reversible.With a 42.1 pN holding force,the extension jumped in steps of from 30 to 365 nm and was irreversible.At the scale tested,the jumps corresponded to the unfolding of multiple beta sheets in the fiber.Work for CsgA-His nanofibers during stretching increase with the normalized strain fractions.The experimental data agree with a theoretical prediction for a single CsgA protein from a SMD calculation.Therefore,our results provide key information for the understandings of CsgA protein nanofiber assembly and biofilm robustness.
基金Project(11904298)supported by the National Natural Science Foundation of ChinaProject(cstc2020jcyj-msxm X0586)supported by Chongqing Natural Science Foundation,ChinaProject(S202010635001)supported by Chongqing Municipal Training Program of Innovation and Entrepreneurship for Undergraduates,China。
文摘Compared to conventional quantum dot light-emitting diodes,tandem quantum dot light-emitting diodes(TQLEDs)possess higher device efficiency and more applications in the field of flat panel display and solid-state lighting in the future.The TQLED is a multilayer structure device which connects two or more light-emitting units by using an interconnection layer(ICL),which plays an extremely important role in the TQLED.Therefore,realizing an effective ICL is the key to obtain high-efficiency TQLEDs.In this work,the p-type materials polys(3,4-ethylenedioxythiophene),poly(styrenesulfonate)(PEDOT:PSS)and the n-type material zinc magnesium oxide(ZnMgO),were used,and an effective hybrid ICL,the PEDOT:PSS-GO/ZnMgO,was obtained by doping graphene oxide(GO)into PEDOT:PSS.The effect of GO additive on the ICL was systematically investigated.It exhibits that the GO additive brought the fine charge carrier generation and injection capacity simultaneously.Thus,the all solutionprocessed red TQLEDs were prepared and characterized for the first time.The maximum luminance of 40877 cd/m^(2) and the highest current efficiency of 19.6 cd/A were achieved,respectively,showing a 21%growth and a 51%increase when compared with those of the reference device without GO.The encouraging results suggest that our investigation paves the way for efficient all solution-processed TQLEDs.
基金supported by the National Natural Science Foundation of China(Grant Nos.12072299,11902276)the Natural Science Foundation of Sichuan Province(Grant No.2022NSFSC1802)+1 种基金the Basic Research Project of Southwest Jiaotong University(Grant No.2682023ZTPY009)the National Key Laboratory for Shock Wave and Detonation Physics of China(Grant No.JCKYS2019212007)。
文摘By combination of the transient Raman spectroscopic measurement and the density functional theoretical calculations,the structural evolution and stability of TATB under shock compression was investigated.Due to the improvement in synchronization control between two-stage light gas gun and the transient Raman spectra acquisition,as well as the sample preparation,the Raman peak of the N-O mode of TATB was firstly observed under shock pressure up to 13.6 GPa,noticeably higher than the upper limit of 8.5 GPa reported in available literatures.By taking into account of the continuous shift of the main peak and other observed Raman peaks,we did not distinguish any structural transition or any new species.Moreover,both the present Raman spectra and the time-resolved radiation of TATB during shock loading showed that TATB exhibits higher chemical stability than previous declaration.To reveal the detailed structural response and evolution of TATB under compression,the density functional theoretical calculations were conducted,and it was found that the pressure make N-O bond lengths shorter,nitro bond angles larger,and intermolecular and intra-molecular hydrogen bond interactions enhanced.The observed red shift of Raman peak was ascribed to the abnormal enhancement of H-bound effect on the scissor vibration mode of the nitro group.
文摘Employing first-principles calculations based on density functional theory,we establish the high-pressure phase diagrams for XeN_(3) and XeN_(6),and investigate their electronic and superconducting properties under high pressure.Our results indicate that at their respective lowest stable pressures,XeN_(3) is a direct-bandgap semiconductor with a bandgap of 1.64 eV,whereas XeN_(6) is an indirect-bandgap material with a bandgap of 1.45 eV,which transitions to a metallic state as pressure increases.The density of states analysis reveals significant hybridization between N-2p and Xe-5p orbitals,with contributions to the Fermi level predominantly from these orbitals.Additionally,it was found that XeN_(6) becomes a superconductor under high pressures after metallization,with its superconducting transition temperature showing a linear dependence on pressure.
文摘Utilizing the first-principles calculation method of density functional theory,we investigate the electronic and mechanical properties of metal azides MN_(3)(M=Li,Na,Ag,Cu)and X(N_(3))_(2)(X=Cu,Hg,Pb),and explore their correlation with impact sensitivity.The findings indicate that the impact sensitivities of the seven metal azides can be roughly ranked by considering both the band gap of the crystal and the relative atomic mass energy of the metal.Furthermore,it is suggested that the strong covalent nature of the metal-N in the upper valence band may be a significant factor contributing to the sensitivity observed in Cu(N_(3))_(2)and CuN_(3).The dominance of azide in the upper valence band while that of metal cations in lower conduction bands could explain why Hg(N_(3))_(2)and Pb(N_(3))_(2)exhibit higher sensitivity levels.Additionally,an analysis on mechanical properties reveals that the mechanical properties of metal azides will greatly affect their impact sensitivity,and the compression resistance is the most influential factor.
基金supported by the National Key R&D Program of China(2021YFF0500703)Natural Science Foundation of Shanghai(22JC1404200)+3 种基金Program of Shanghai Academic/Technology Research Leader(20XD1404000)Natural Science Foundation of China(U22B20136,22293023)Science and Technology Major Project of Inner Mongolia(2021ZD0042)the Youth Innovation Promotion Association of CAS。
文摘A radical C−C-coupling reaction of acetonitrile into succinonitrile over hydrophobic TiO_(2) photocatalyst with enhanced catalytic activity was developed.In addition,the usage of a flow reactor further improved the photon utilization efficiency for succinonitrile synthesis at room temperature.The space time yield of succinonitrile reached 55.59μmol/(g·h)over hydrophobic TiO_(2) catalyst,which was much higher than that of pristine TiO_(2)(4.23μmol/(g·h)).Mechanistic studies revealed that the hydrophobic modification of TiO_(2) promoted the separation and transfer of photogenerated carriers,as well as suppressed their recombination.Hydrophobic TiO_(2) also enhanced the adsorption of−CH3 of acetonitrile,thus facilitating the activation of C−H bond and the utilization efficiency of photocarriers.
