The phase transformation activation energy of the Cu61.13Zn33.94A14.93 alloys, which were treated at 4 GPa and 700 ℃ for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at var...The phase transformation activation energy of the Cu61.13Zn33.94A14.93 alloys, which were treated at 4 GPa and 700 ℃ for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at various heating and cooling rates. Then, the effects of high-pressure heat treatments on the solid-state phase transformation and the microstructures of Cu61.13Zn33.94A14.93 alloys were investigated. The results show that high-pressure heat treatments can refine the grains and can change the preferred orientation from （111） to （200） of α phase. Compared with the as-cast alloy, the sample with high-pressure heat treatment has finer grains, lower β＇→β and/β→β＇ transformation temperature and activation energy. Furthermore, we found that high cooling rate favours the formation of fine needle-like α phase in the range of 5-20℃/min.展开更多
Rare earth sesquisulfides have drawn growing attention in photoelectric applications because of their excellent electronic and photoelectric properties upon compression.We investigate the structural,electrical,and pho...Rare earth sesquisulfides have drawn growing attention in photoelectric applications because of their excellent electronic and photoelectric properties upon compression.We investigate the structural,electrical,and photoelectric properties of Tm_(2)S_(3) under high pressure through electrical impedance,UV-vis absorption,Raman spectroscopy,x-ray diffraction,and photoelectric measurements.It is found that δ-Tm_(2)S_(3) transforms into high-pressure𝛼-phase around 5GPa,accompanied by a substantial reduction in atomic distance,bandgap,and resistivity.Consequently,the photocurrent density and responsivity of Tm_(2)S_(3) exhibit dramatic increase behavior,achieving five orders of magnitude enhancement in α-phase compared with the initial δ-Tm_(2)S_(3).Moreover,α-phase maintains a high photocurrent responsivity of three orders of magnitude after unloading.This work demonstrates significant enhancement of the photoelectric properties of Tm_(2)S_(3) by applying pressure,which paves the way for improving the performance of future photoelectric devices.展开更多
The(electro)chemical stability and Li dendrite suppression capability of sulfide solid electrolytes(SEs)need further improvement for developing all-solid-state Li batteries(ASSLBs).Here,we report advanced halogen-rich...The(electro)chemical stability and Li dendrite suppression capability of sulfide solid electrolytes(SEs)need further improvement for developing all-solid-state Li batteries(ASSLBs).Here,we report advanced halogen-rich argyrodites via I and Cl co-occupation on the crystal lattice.Notably,a proper I content forms a single phase,whereas an excessive I causes precipitation of two argyrodite phases like a superlattice structure.The resultant synergistic effect of the optimized composition allows to gain high ionic conductivities at room temperature and-20℃,and enhances the(electro)chemical stability against Li and Li dendrite suppression capability.The Li|argyrodite interface is very sensitive to the ratio of I and Cl.A LiCl-and LiI-rich double-layer interface is observed from the cell using the SE with optimized composition,whereas too high I content forms only a single interface layer with a mixture of Lil and LiCl.This double-layer interface is found to effectively mitigate the Li/SE reaction.The proper designed argyrodite enables ASSLBs to achieve good electrochemical properties at a broad temperature range regardless of the electrode materials.This co-occupation strategy provides a novel exploration for advanced halogen-rich argyrodite system.展开更多
Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing...Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major challenge.Herein,we propose a strategy to enhance the CO tolerance of Pt clusters(Pt_n)by introducing neighboring functionalized guest single atoms(such as Fe,Co,Ni,Cu,Sb,and Bi).Among them,antimony(Sb)single atoms(SAs)exhibit significant performance enhancement,achieving 99%CO selectivity and 33.6%CO_(2)conversion at 450℃,Experimental results and density functional theory(DFT)calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized guest single atoms.The redistribution of 5d electrons weaken both theσdonation andπbackdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity.In situ environmental transmission electron microscopy(ETEM)further demonstrates the exception thermal stability of the catalyst,even under H_(2)at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO_(2),Ni/CeO_(2),Pt/Al_(2)O_(3),and Pt/CeO_(2)-C.This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts.展开更多
Nickel/cobalt-layered double hydroxides(Ni Co-LDH) have been attracted increasing interest in the applications of anode materials for lithium ion battery(LIB), but the low cycle stability and rate performance are stil...Nickel/cobalt-layered double hydroxides(Ni Co-LDH) have been attracted increasing interest in the applications of anode materials for lithium ion battery(LIB), but the low cycle stability and rate performance are still limited its practice applications. To achieve high performance LIB, the surface-confined strategy has been applied to design and fabricate a new anode material of NiCo-LDH nanosheet anchored on the surface of Ti3C2 MXene(Ni Co-LDH/Ti3C2). The ultra-thin, bended and wrinkled α-phase crystal with an interlayer spacing of 8.1 ? can arrange on the conductive substrates Ti3C2 MXene directly, resulting in high electrolyte diffusion ability and low internal resistance. Furthermore, chemical bond interactions between the highly conductive Ti3C2 MXene and Ni Co-LDH nanosheets can greatly increase the ion and electron transport and reduce the volume expansion of NiCo-LDH during Li ion intercalation. As expected,the discharge capacity of 562 m Ah g-1 at 5.0 A g-1 for 800 cycles without degradation can be achieved,rate capability and cycle performance are better than that of NiCo-LDH(~100 mAh g-1). Furthermore, the density function theory(DFT) calculations were performed to demonstrate that Ni Co-LDH/Ti3C2 system can be used as a highly desirable and promising anode material for lithium ion battery.展开更多
Cylinder-shaped CusoNi20 alloy melt is undercooled and solidified by the combination of the electromagnetic levitation technique and the flux treatment method. Nearly constant temperature gradient of 8-10 K/cm is real...Cylinder-shaped CusoNi20 alloy melt is undercooled and solidified by the combination of the electromagnetic levitation technique and the flux treatment method. Nearly constant temperature gradient of 8-10 K/cm is realized for the cylindrical melts with differen~ undercooling levels at the bottom ends. The experimental results reveal that with the increase of the undercoo]ing of the melts from 35 to 220 K, the microstructures undergo transition from coarse dendrites to granular grains, unidirectional dendrites, and finally to equiaxed grains.展开更多
An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave ...An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl,type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.展开更多
Ni-rich layered oxides are one of the most promising cathode materials for Li-ion batteries due to their high energy density.However,the chemomechanical breakdown and capacity degradation associated with the anisotrop...Ni-rich layered oxides are one of the most promising cathode materials for Li-ion batteries due to their high energy density.However,the chemomechanical breakdown and capacity degradation associated with the anisotropic lattice evolution during lithiation/delithiation hinders its practical application.Herein,by utilizing the in situ environmental transmission electron microscopy(ETEM),we provide a real time nanoscale characterization of high temperature solid-state synthesis of LiNi_(0.8)CO_(0.1)Mn_(0.1)O_(2)(NCM811) cathode,and unprecedentedly reveal the strain/stress formation and morphological evolution mechanism of primary/second ary particles,as well as their influence on electrochemical performance.We show that stress inhomogeneity during solid-state synthesis will lead to both primary/secondary particle pulverization and new grain boundary initiation,which are detrimental to cathode cycling stability and rate performance.Aiming to alleviate this multiscale strain during solid-state synthesis,we introduced a calcination scheme that effectively relieves the stress during the synthesis,thus mitigating the primary/secondary particle crack and the detrimental grain boundaries formation,which in turn improves the cathode structural integrity and Li-ion transport kinetics for long-life and high-rate electrochemical performance.This work remarkably advances the fundamental understanding on mechanochemical properties of transition metal oxide cathode with solid-state synthesis and provides a unified guide for optimization the Ni-rich oxide cathode.展开更多
Effects of high pressure （6 CPa） on the solid state phase transformation kinetic parameters of aluminum bronze during the cooling process axe investigated, based on the measurement and calculation of its solid state...Effects of high pressure （6 CPa） on the solid state phase transformation kinetic parameters of aluminum bronze during the cooling process axe investigated, based on the measurement and calculation of its solid state phase transformation temperature, duration and activation energy and the observation of its microstructures. The results show that high pressure treatment can reduce the solid phase transformation temperature and activation energy in the cooling process and can shorten the phase transformation duration, which is favorable when forming fine-grained aluminum bronze.展开更多
ZrxCu100-x amorphous films are prepared on Si （111） substrates by magnetron co-sputtering of pure Zr and Cu. It is found that the glass forming ability （GFA） of the films increases with x when x is in the range fr...ZrxCu100-x amorphous films are prepared on Si （111） substrates by magnetron co-sputtering of pure Zr and Cu. It is found that the glass forming ability （GFA） of the films increases with x when x is in the range from 35 to 65 and with the best glass forming ability at x = 65. It is therefore different from the bulk counterparts, for which only x = 35 and 50 were reported to have high glass forming ability during casting. The structure of the films is sensitive to the substrate temperature and the sputtering argon pressure.展开更多
A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of...A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of 400℃. Measurements of FTIR, XRD, TEM and EELS show that two kinds of compounds have been formed in the prepared sample. One is hollow sphere-like C-N with an amorphous, structure; the other is piece-like polycrystalline B-C-N with the hexagonal structure. Their determined compositions are close to C3N and BC2N, respectively.展开更多
Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future...Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.展开更多
The study of superhard materials plays a critical role in modern industrial applications due to their widespread applications as cutting tools, abrasives, exploitation drills, and coatings. The search for new superhar...The study of superhard materials plays a critical role in modern industrial applications due to their widespread applications as cutting tools, abrasives, exploitation drills, and coatings. The search for new superhard materials with superior performance remains a hot topic and is mainly considered as two classes of materials:(i) the light-element compounds in the B-C-N-O(-Si) system with strong and short covalent bonds, and(ii) the transition-element light-element compounds with strong covalent bonds frameworks and high valence electron density. In this paper, we review the recent achievements in the prediction of superhard materials mostly using the advanced CALYPSO methodology. A number of novel, superhard crystals of light-element compounds and transition-metal borides, carbides, and nitrides have been theoretically identified and some of them account well for the experimentally mysterious phases. To design superhard materials via CALYPSO methodology is independent of any known structural and experimental data, resulting in many remarkable structures accelerating the development of new superhard materials.展开更多
The static and dynamic precipitation behavior of solution-treated binary Al-20 wt.% Zn alloy is investigated via artificial aging, cold rolling and artificial aging combined with cold rolling. The solution-treated Al-...The static and dynamic precipitation behavior of solution-treated binary Al-20 wt.% Zn alloy is investigated via artificial aging, cold rolling and artificial aging combined with cold rolling. The solution-treated Al-Zn alloy exhibits high thermal stability during aging, and low densities of nano-sized Zn particles are precipitated along with AI grain boundaries after aging at 200℃ for 13 h. Compared with static precipitation, dynamic precipitation occurs more easily in the Al-Zn alloy. Zn clusters are obtained after cold rolling at an equivalent plastic strain of 0.6, and the size of the Zn phase reaches hundreds of nanometers when the strain is increased to 12.1. The results show that the speed of static precipitation can be significantly enhanced after the application of 2.9 rolling strain. Grain refinement and defects induced by cold rolling are considered to promote Zn precipitation. The hardness of Al-Zn alloy is also affected by static and dynamic precipitations.展开更多
The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural pro...The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus （215 GPa） and a higher bulk modulus （294 GPa）, with a Zr composition of 0.21. Meanwhile, the Zr0.2! Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.展开更多
Molecular dynamics simulation is used to investigate the relationship between Voronoi entropy and viscosity for rapid solidification processing of Zr36Cu64 binary alloy melt. The simulation results at different temper...Molecular dynamics simulation is used to investigate the relationship between Voronoi entropy and viscosity for rapid solidification processing of Zr36Cu64 binary alloy melt. The simulation results at different temperatures, cooling rates, and pressures, show that Voronoi entropy is able to accurately describe the relationship of the transition between the cluster structure and the viscosity of Zr36Cu64 binary alloy melt through Voronoi polyhedron analysis. That is, the higher the degree of order of the microstructure, the lower the Voronoi entropy is and the higher the viscosity is. The simulation provides an important reference for studying metallic glass with high glass-forming ability.展开更多
The solid state phase transformation of Cu-Al-Bi alloy under high pressure was investigated by x-ray diffraction, energy dispersive spectroscopy and transmission electron microscopy. Experimental results show that the...The solid state phase transformation of Cu-Al-Bi alloy under high pressure was investigated by x-ray diffraction, energy dispersive spectroscopy and transmission electron microscopy. Experimental results show that the initial crystalline phase in the Cu-Al-Bi alloy annealed at 750 ℃ under the pressures in the range of 0-6 GPa is α-Cu solid solution （named as α-Cu phase below）, and high pressure has a great influence on the crystallisation process of the Cu-Al-Bi alloy. The grain size of the α-Cu phase decreases with increasing pressure as the pressure is below about 3 GPa, and then increases （P 〉 3 GPa）. The mechanism for the effects of high pressure on the crystallisation process of the alloy has been discussed.展开更多
The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc b...The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc blende （ZB, ZnTe-Ⅰ） structure to a cinnabar phase （ZnTe-Ⅱ） is observed at 9.6 GPa, followed by a high pressure orthorhombic phase （ZnTe-Ⅲ） with Cmcm symmetry at 12.1 GPa. The ZB, cinnabar （space group P3121）, Cmcm, P31 and rock salt structures of ZnTe are investigated by using density functional theory calculations. Based on the experiments and calculations, the ZnTe-Ⅱ phase is determined to have a cinnabar structure rather than a P3 1 symmetry.展开更多
We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stabl...We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.展开更多
By and large the research communities today are not fully aware of the remarkable universality in the dynamic properties of many-body relaxation/diffusion processes manifested in experiments and simulations on condens...By and large the research communities today are not fully aware of the remarkable universality in the dynamic properties of many-body relaxation/diffusion processes manifested in experiments and simulations on condensed matter with diverse chemical compositions and physical structures. I shall demonstrate the universality first from the dynamic processes in glass-forming systems. This is reinforced by strikingly similar properties of different processes in contrasting interacting systems all having nothing to do with glass transition. The examples given here include glass-forming systems of diverse chemical compositions and physical structures, conductivity relaxation of ionic conductors（liquid, glassy, and crystalline）,translation and orientation ordered phase of rigid molecule, and polymer chain dynamics. Universality is also found in the change of dynamics when dimension is reduced to nanometer size in widely different systems. The remarkable universality indicates that many-body relaxation/diffusion is governed by fundamental physics to be unveiled. One candidate is classical chaos on which the coupling model is based, Universal properties predicted by this model are in accord with diverse experiments and simulations.展开更多
文摘The phase transformation activation energy of the Cu61.13Zn33.94A14.93 alloys, which were treated at 4 GPa and 700 ℃ for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at various heating and cooling rates. Then, the effects of high-pressure heat treatments on the solid-state phase transformation and the microstructures of Cu61.13Zn33.94A14.93 alloys were investigated. The results show that high-pressure heat treatments can refine the grains and can change the preferred orientation from （111） to （200） of α phase. Compared with the as-cast alloy, the sample with high-pressure heat treatment has finer grains, lower β＇→β and/β→β＇ transformation temperature and activation energy. Furthermore, we found that high cooling rate favours the formation of fine needle-like α phase in the range of 5-20℃/min.
基金mainly supported by the National Natural Science Foundation of China(Grant Nos.52288102,52090020,52022089,and 52372261)。
文摘Rare earth sesquisulfides have drawn growing attention in photoelectric applications because of their excellent electronic and photoelectric properties upon compression.We investigate the structural,electrical,and photoelectric properties of Tm_(2)S_(3) under high pressure through electrical impedance,UV-vis absorption,Raman spectroscopy,x-ray diffraction,and photoelectric measurements.It is found that δ-Tm_(2)S_(3) transforms into high-pressure𝛼-phase around 5GPa,accompanied by a substantial reduction in atomic distance,bandgap,and resistivity.Consequently,the photocurrent density and responsivity of Tm_(2)S_(3) exhibit dramatic increase behavior,achieving five orders of magnitude enhancement in α-phase compared with the initial δ-Tm_(2)S_(3).Moreover,α-phase maintains a high photocurrent responsivity of three orders of magnitude after unloading.This work demonstrates significant enhancement of the photoelectric properties of Tm_(2)S_(3) by applying pressure,which paves the way for improving the performance of future photoelectric devices.
基金supported by the National Natural Science Foundation of China(52172243)。
文摘The(electro)chemical stability and Li dendrite suppression capability of sulfide solid electrolytes(SEs)need further improvement for developing all-solid-state Li batteries(ASSLBs).Here,we report advanced halogen-rich argyrodites via I and Cl co-occupation on the crystal lattice.Notably,a proper I content forms a single phase,whereas an excessive I causes precipitation of two argyrodite phases like a superlattice structure.The resultant synergistic effect of the optimized composition allows to gain high ionic conductivities at room temperature and-20℃,and enhances the(electro)chemical stability against Li and Li dendrite suppression capability.The Li|argyrodite interface is very sensitive to the ratio of I and Cl.A LiCl-and LiI-rich double-layer interface is observed from the cell using the SE with optimized composition,whereas too high I content forms only a single interface layer with a mixture of Lil and LiCl.This double-layer interface is found to effectively mitigate the Li/SE reaction.The proper designed argyrodite enables ASSLBs to achieve good electrochemical properties at a broad temperature range regardless of the electrode materials.This co-occupation strategy provides a novel exploration for advanced halogen-rich argyrodite system.
基金financially supported by the Shanghai RisingStar Program(No.23QA1403700)the National Natural Science Foundation of China(NSFC,Grant No.U2230102)+1 种基金the sponsored by National Key Research and Development Program of China(No.2021YFB3502200)the Shanghai Technical Service Center of Science and Engineering Computing,Shanghai University.
文摘Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major challenge.Herein,we propose a strategy to enhance the CO tolerance of Pt clusters(Pt_n)by introducing neighboring functionalized guest single atoms(such as Fe,Co,Ni,Cu,Sb,and Bi).Among them,antimony(Sb)single atoms(SAs)exhibit significant performance enhancement,achieving 99%CO selectivity and 33.6%CO_(2)conversion at 450℃,Experimental results and density functional theory(DFT)calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized guest single atoms.The redistribution of 5d electrons weaken both theσdonation andπbackdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity.In situ environmental transmission electron microscopy(ETEM)further demonstrates the exception thermal stability of the catalyst,even under H_(2)at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO_(2),Ni/CeO_(2),Pt/Al_(2)O_(3),and Pt/CeO_(2)-C.This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts.
基金Rachadapisek Sompoch project,Chulalongkorn University(CU_GR_62_14_62_02)the Energy Conservation and Promotion Fund Office,Ministry of Energy+2 种基金the NSFC(grant 51421091)National Science Foundation for Distinguished Young Scholars for Hebei Province of China(grant E2016203376)Asahi Glass Foundation。
文摘Nickel/cobalt-layered double hydroxides(Ni Co-LDH) have been attracted increasing interest in the applications of anode materials for lithium ion battery(LIB), but the low cycle stability and rate performance are still limited its practice applications. To achieve high performance LIB, the surface-confined strategy has been applied to design and fabricate a new anode material of NiCo-LDH nanosheet anchored on the surface of Ti3C2 MXene(Ni Co-LDH/Ti3C2). The ultra-thin, bended and wrinkled α-phase crystal with an interlayer spacing of 8.1 ? can arrange on the conductive substrates Ti3C2 MXene directly, resulting in high electrolyte diffusion ability and low internal resistance. Furthermore, chemical bond interactions between the highly conductive Ti3C2 MXene and Ni Co-LDH nanosheets can greatly increase the ion and electron transport and reduce the volume expansion of NiCo-LDH during Li ion intercalation. As expected,the discharge capacity of 562 m Ah g-1 at 5.0 A g-1 for 800 cycles without degradation can be achieved,rate capability and cycle performance are better than that of NiCo-LDH(~100 mAh g-1). Furthermore, the density function theory(DFT) calculations were performed to demonstrate that Ni Co-LDH/Ti3C2 system can be used as a highly desirable and promising anode material for lithium ion battery.
基金Supported by the National Natural Science Foundation of China under Grant No 50731005, the National Key Basic Research Programme of China under Grant Nos 2006CB605201 and 2007CB616915, and PCSIRT under Grant No IRT0650.
文摘Cylinder-shaped CusoNi20 alloy melt is undercooled and solidified by the combination of the electromagnetic levitation technique and the flux treatment method. Nearly constant temperature gradient of 8-10 K/cm is realized for the cylindrical melts with differen~ undercooling levels at the bottom ends. The experimental results reveal that with the increase of the undercoo]ing of the melts from 35 to 220 K, the microstructures undergo transition from coarse dendrites to granular grains, unidirectional dendrites, and finally to equiaxed grains.
基金supported by China Postdoctoral Science Foundation (Grant No. 20090450924)the National Natural Science Foundation of China (Grant Nos. 50771090 and 50821001)Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012)
文摘An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl,type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.
基金the funding support from the National Natural Science Foundation of China (Nos. 52022088, 51971245, 51772262, U20A20336, 21935009)the National Key R&D Program of China (No. 2022YFB2404300, 2022YFE0207900)+2 种基金the Natural Science Foundation of Hebei Province (No. F2021203097, B2020203037)the China Postdoctoral Science Foundation (Grant number 2021M702756)the Sichuan Science and Technology Program and Science and Technology Planning Project of Yibin Sanjiang New Area (2022JBGS002, 2022ZYD0125, 23QYCX0034, 2021ZYGY022)。
文摘Ni-rich layered oxides are one of the most promising cathode materials for Li-ion batteries due to their high energy density.However,the chemomechanical breakdown and capacity degradation associated with the anisotropic lattice evolution during lithiation/delithiation hinders its practical application.Herein,by utilizing the in situ environmental transmission electron microscopy(ETEM),we provide a real time nanoscale characterization of high temperature solid-state synthesis of LiNi_(0.8)CO_(0.1)Mn_(0.1)O_(2)(NCM811) cathode,and unprecedentedly reveal the strain/stress formation and morphological evolution mechanism of primary/second ary particles,as well as their influence on electrochemical performance.We show that stress inhomogeneity during solid-state synthesis will lead to both primary/secondary particle pulverization and new grain boundary initiation,which are detrimental to cathode cycling stability and rate performance.Aiming to alleviate this multiscale strain during solid-state synthesis,we introduced a calcination scheme that effectively relieves the stress during the synthesis,thus mitigating the primary/secondary particle crack and the detrimental grain boundaries formation,which in turn improves the cathode structural integrity and Li-ion transport kinetics for long-life and high-rate electrochemical performance.This work remarkably advances the fundamental understanding on mechanochemical properties of transition metal oxide cathode with solid-state synthesis and provides a unified guide for optimization the Ni-rich oxide cathode.
文摘Effects of high pressure （6 CPa） on the solid state phase transformation kinetic parameters of aluminum bronze during the cooling process axe investigated, based on the measurement and calculation of its solid state phase transformation temperature, duration and activation energy and the observation of its microstructures. The results show that high pressure treatment can reduce the solid phase transformation temperature and activation energy in the cooling process and can shorten the phase transformation duration, which is favorable when forming fine-grained aluminum bronze.
基金Supported by the National Natural Science Foundation of China under Grant Nos 50731005, 50774006 and 50821001, the National Basic Research Program of China under Grant Nos 2006CB605201 and 2007CB616915, and the Programme for Changjiang Scholars and Innovative Research Team in University （PCSIRT） under Grant No IRT0650.
文摘ZrxCu100-x amorphous films are prepared on Si （111） substrates by magnetron co-sputtering of pure Zr and Cu. It is found that the glass forming ability （GFA） of the films increases with x when x is in the range from 35 to 65 and with the best glass forming ability at x = 65. It is therefore different from the bulk counterparts, for which only x = 35 and 50 were reported to have high glass forming ability during casting. The structure of the films is sensitive to the substrate temperature and the sputtering argon pressure.
基金Supported by the National Natural Science Foundation of China under Grant Nos 50225207, 10325417, 50372055, 50472051 and 50532020, and the National Basic Research Programme of China under Grant No 2005CB724400.
文摘A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of 400℃. Measurements of FTIR, XRD, TEM and EELS show that two kinds of compounds have been formed in the prepared sample. One is hollow sphere-like C-N with an amorphous, structure; the other is piece-like polycrystalline B-C-N with the hexagonal structure. Their determined compositions are close to C3N and BC2N, respectively.
基金Project supported by the National Natural Science Foundation of China(Grant No.11747054)the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grant No.2018M631760)+1 种基金the Project of Hebei Educational Department,China(Grant Nos.ZD2018015 and QN2018012)the Advanced Postdoctoral Programs of Hebei Province,China(Grant No.B2017003004)
文摘Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.
基金Project supported by the National Key Research and Development Program of China(Grant No.2018YFA0703400)the National Natural Science Foundation of China(Grant Nos.51722209,51572235,and 51672238)+2 种基金the 100 Talents Plan of Hebei Province of China(Grant No.E2016100013)the NSF for Distinguished Young Scholars of Hebei Province of China(Grant No.E2018203349)the Key Research and Development Program of Hebei Province of China(Grant No.17211110D)
文摘The study of superhard materials plays a critical role in modern industrial applications due to their widespread applications as cutting tools, abrasives, exploitation drills, and coatings. The search for new superhard materials with superior performance remains a hot topic and is mainly considered as two classes of materials:(i) the light-element compounds in the B-C-N-O(-Si) system with strong and short covalent bonds, and(ii) the transition-element light-element compounds with strong covalent bonds frameworks and high valence electron density. In this paper, we review the recent achievements in the prediction of superhard materials mostly using the advanced CALYPSO methodology. A number of novel, superhard crystals of light-element compounds and transition-metal borides, carbides, and nitrides have been theoretically identified and some of them account well for the experimentally mysterious phases. To design superhard materials via CALYPSO methodology is independent of any known structural and experimental data, resulting in many remarkable structures accelerating the development of new superhard materials.
基金Supported by the National Basic Research Program of China under Grant No 2013CB733000the Natural Science Foundation of Guangxi Province under Grant No 2015GXNSFBA139238the Guangxi'Bagui'Teams for Innovation and Research
文摘The static and dynamic precipitation behavior of solution-treated binary Al-20 wt.% Zn alloy is investigated via artificial aging, cold rolling and artificial aging combined with cold rolling. The solution-treated Al-Zn alloy exhibits high thermal stability during aging, and low densities of nano-sized Zn particles are precipitated along with AI grain boundaries after aging at 200℃ for 13 h. Compared with static precipitation, dynamic precipitation occurs more easily in the Al-Zn alloy. Zn clusters are obtained after cold rolling at an equivalent plastic strain of 0.6, and the size of the Zn phase reaches hundreds of nanometers when the strain is increased to 12.1. The results show that the speed of static precipitation can be significantly enhanced after the application of 2.9 rolling strain. Grain refinement and defects induced by cold rolling are considered to promote Zn precipitation. The hardness of Al-Zn alloy is also affected by static and dynamic precipitations.
基金Project supported by the National Basic Research Program of China (Grant No.2010CB731600)the National Natural Science Foundation of China (Grant Nos.51171160,51002130,51171163,and 51131002)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No.20101333120012)the Scientific Research Program of Higher Education of Hebei Province,China (Grant No.2010160)
文摘The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus （215 GPa） and a higher bulk modulus （294 GPa）, with a Zr composition of 0.21. Meanwhile, the Zr0.2! Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB733000)the National Natural Science Foundation of China(Grant Nos.51271161 and 51271162)
文摘Molecular dynamics simulation is used to investigate the relationship between Voronoi entropy and viscosity for rapid solidification processing of Zr36Cu64 binary alloy melt. The simulation results at different temperatures, cooling rates, and pressures, show that Voronoi entropy is able to accurately describe the relationship of the transition between the cluster structure and the viscosity of Zr36Cu64 binary alloy melt through Voronoi polyhedron analysis. That is, the higher the degree of order of the microstructure, the lower the Voronoi entropy is and the higher the viscosity is. The simulation provides an important reference for studying metallic glass with high glass-forming ability.
基金supported by the National Basic Research Program of China (Grant No.2007CB616915/2006CB605201)Program for Changjiang Scholars and Innovative Team (Grant No.IRT0650)
文摘The solid state phase transformation of Cu-Al-Bi alloy under high pressure was investigated by x-ray diffraction, energy dispersive spectroscopy and transmission electron microscopy. Experimental results show that the initial crystalline phase in the Cu-Al-Bi alloy annealed at 750 ℃ under the pressures in the range of 0-6 GPa is α-Cu solid solution （named as α-Cu phase below）, and high pressure has a great influence on the crystallisation process of the Cu-Al-Bi alloy. The grain size of the α-Cu phase decreases with increasing pressure as the pressure is below about 3 GPa, and then increases （P 〉 3 GPa）. The mechanism for the effects of high pressure on the crystallisation process of the alloy has been discussed.
基金Supported by the National Natural Science Foundation of China under Grant No 11474280the National Basic Research Program of China under Grant No 2011CB808200the Chinese Academy of Sciences under Grant Nos KJCX2-SW-N20 and KJCX2-SW-N03
文摘The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc blende （ZB, ZnTe-Ⅰ） structure to a cinnabar phase （ZnTe-Ⅱ） is observed at 9.6 GPa, followed by a high pressure orthorhombic phase （ZnTe-Ⅲ） with Cmcm symmetry at 12.1 GPa. The ZB, cinnabar （space group P3121）, Cmcm, P31 and rock salt structures of ZnTe are investigated by using density functional theory calculations. Based on the experiments and calculations, the ZnTe-Ⅱ phase is determined to have a cinnabar structure rather than a P3 1 symmetry.
基金Supported by the National Natural Science Foundation of China under Grant Nos 50225207, 10325417, 50372055, 50472051 and 50532020, and the National Basic Research Programme of China under Grant No 2005CB724400.
文摘We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.
文摘By and large the research communities today are not fully aware of the remarkable universality in the dynamic properties of many-body relaxation/diffusion processes manifested in experiments and simulations on condensed matter with diverse chemical compositions and physical structures. I shall demonstrate the universality first from the dynamic processes in glass-forming systems. This is reinforced by strikingly similar properties of different processes in contrasting interacting systems all having nothing to do with glass transition. The examples given here include glass-forming systems of diverse chemical compositions and physical structures, conductivity relaxation of ionic conductors（liquid, glassy, and crystalline）,translation and orientation ordered phase of rigid molecule, and polymer chain dynamics. Universality is also found in the change of dynamics when dimension is reduced to nanometer size in widely different systems. The remarkable universality indicates that many-body relaxation/diffusion is governed by fundamental physics to be unveiled. One candidate is classical chaos on which the coupling model is based, Universal properties predicted by this model are in accord with diverse experiments and simulations.
