A first principles study of the electronic properties and bulk modulus （B0） of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave ps...A first principles study of the electronic properties and bulk modulus （B0） of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.展开更多
The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulation...The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model （SM） potential and the two-body rigid-ion Born-Mayer-Huggins-FumiqTosi （BMHFT） potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.展开更多
We have performed a first-principles investigation for the family of compounds ZnGa2X4 （X = S, Se, Te）. The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We re...We have performed a first-principles investigation for the family of compounds ZnGa2X4 （X = S, Se, Te）. The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We reveal that ZnGa2S4 and ZnGa2Se4 have direct band gaps, while ZnGa2Te4 has an indirect band gap. The local density approximation band gaps are found to be very different in two structures, while the lattice parameters and bulk moduli are similar. We extend Cohen＇s empirical formula for zinc-blende compounds to this family of compounds. The pressure coefficients are calculated and metallization pressures are discussed. We find that agi remains fairly constant when thegroup-V/element X is varied in ZnGa2X4（Ⅱ-Ⅲ2-Ⅵ4）.展开更多
Langevin dynamical simulations are performed to determine the bulk modulus in twodimensional(2D) dusty plasmas from uniform periodic radial compressions. The bulk modulus is calculated directly from its physical defin...Langevin dynamical simulations are performed to determine the bulk modulus in twodimensional(2D) dusty plasmas from uniform periodic radial compressions. The bulk modulus is calculated directly from its physical definition of the ratio of the internal pressure/stress to the volume strain. Under various conditions, the bulk moduli obtained agree with the previous theoretical derivations from completely different approaches. It is found that the bulk moduli of2D Yukawa solids and liquids are almost independent of the system temperature and the external compressional frequency.展开更多
Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the ...Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN4 is elastically stable. The calculated band structure indicates that ReN4 is metallic. Compared with the synthesized superhard material WB4, it finds that ReN4 exhibits larger bulk and shear moduli as well as a smaller Poisson＇s ratio. In addition, the elastic constant c44 of ReN4 is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.展开更多
This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through the method of density functional theory within the generalized gradient approximation （GGA）. The five independent elastic con...This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through the method of density functional theory within the generalized gradient approximation （GGA）. The five independent elastic constants （Cij）, the bulk modulus （B0）, the dependence of bulk modulus （B0） on temperature T and pressure P and the coefficient of thermal expansion （αL） at various temperatures have been evaluated and discussed. According to calculation, the bulk modulus will increase with increasing pressure while decrease with the increasing temperature. The coefficient of thermal expansion is consistent with the famous Griineisen＇s law when the temperature is not too high. The obtained results agree well with the experimental and other theoretical results.展开更多
The equilibrium crystal structures,lattice parameters,elastic constants,and elastic moduli of the polymorphs α-,β-,and γ-Si3N4,have been calculated by first-principles method.β-Si3N4 is ductile in nature and has a...The equilibrium crystal structures,lattice parameters,elastic constants,and elastic moduli of the polymorphs α-,β-,and γ-Si3N4,have been calculated by first-principles method.β-Si3N4 is ductile in nature and has an ionic bonding.γSi3N4 is found to be a brittle material and has covalent chemical bonds,especially at high pressures.The phase boundary of the β→γ transition is obtained and a positive slope is found.This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si3N4.On the other hand,the α→γ phase boundary can be described as P = 14.37198＋ 3.27 × 10？3T-7.83911 × 10？7T2-3.13552 × 10？10T3.The phase transition from α-to γ-Si3N4 occurs at 16.1 GPa and 1700 K.Then,the dependencies of bulk modulus,heat capacity,and thermal expansion on the pressure P are obtained in the ranges of 0 GPa-30 GPa and 0 K-2000 K.Significant features in these properties are observed at high temperatures.It turns out that the thermal expansion of γ-Si3N4 is larger than that of α-Si3N4 over wide pressure and temperature ranges.The evolutions of the heat capacity with temperature for the Si3N4 polymorphs are close to each other,which are important for possible applications of Si3N4.展开更多
The compressibility and pressure-induced phase transition of β-Si3N4 were investigated by using an angle dispersive x-ray diffraction technique in a diamond anvil cell at room temperature. Rietveld refinements of the...The compressibility and pressure-induced phase transition of β-Si3N4 were investigated by using an angle dispersive x-ray diffraction technique in a diamond anvil cell at room temperature. Rietveld refinements of the x-ray powder diffraction data verified that the hexagonal structure（with space group P63/m, Z = 2 formulas per unit cell） β-Si3N4 remained stable under high pressure up to 37 GPa. Upon increasing pressure, β-Si3 N4 transformed to δ-Si3N4 at about 41 GPa. The initial β-Si3N4 was recovered as the pressure was released to ambient pressure, implying that the observed pressureinduced phase transformation was reversible. The pressure–volume data of β-Si3N4 was fitted by the third-order Birch–Murnaghan equation of state, which yielded a bulk modulus K0= 273（2） GPa with its pressure derivative K0= 4（fixed）and K0= 278（2） GPa with K 0= 5. Furthermore, the compressibility of the unit cell axes（a and c-axes） for the β-Si3N4 demonstrated an anisotropic property with increasing pressure.展开更多
The unreacted equation of state（EOS） of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theore...The unreacted equation of state（EOS） of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine（RDX）,1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane（HMX）, hexanitrostilbene（HNS）, hexanitrohexaazaisowurtzitane（HNIW or CL-20）, pentaerythritol tetranitrate（PETN）, 2,6-diamino-3,5-dinitropyrazine-1-oxide（LLM-105）, triamino-trinitrobenzene（TATB）, 1,1-diamino-2,2-dinitroethene（DADNE or FOX-7）, and trinitrotoluene（TNT） are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data.展开更多
Analysis of the effect of changes in fluid properties of rocks on the compressional-wave velocity VP and shear-wave velocity Vs is very important for understanding the rock physical properties, especially in oilfield ...Analysis of the effect of changes in fluid properties of rocks on the compressional-wave velocity VP and shear-wave velocity Vs is very important for understanding the rock physical properties, especially in oilfield exploration and development. The fluid substitution process was analyzed by using ultrasonic measurement and theoretical calculations. The results showed that the effect of fluid substitution on the rock elastic modulus was mainly controlled by fluid properties, saturation, and confining pressure. For a rock with specific properties and porosity, the result of theoretical prediction for fluid substitution accorded with the experimental result under high confining pressure （higher than 60 MPa for our experimental data）, but failed to describe the trend of experimental result under low confining pressure and VP predicted by Gassmann＇s equation was higher than that measured by experiment. A higher porosity resulted in stronger sensitivity of the bulk modulus of saturated rocks to the change of fluid properties.展开更多
Acoustic wave velocity has been commonly utilized to predict subsurface geopressure using empirical relations.Acoustic wave velocity is, however, affected by many factors. To estimate pore pressure accurately, we here...Acoustic wave velocity has been commonly utilized to predict subsurface geopressure using empirical relations.Acoustic wave velocity is, however, affected by many factors. To estimate pore pressure accurately, we here propose to use elastic rock physics models to understand and analyze quantitatively the various contributions from these different factors affecting wave velocity. We report a closed-form relationship between the frame flexibility factor(γ) in a rock physics model and differential pressure, which presents the major control of pressure on elastic properties such as bulk modulus and compressional wave velocity. For a gas-bearing shale with abundant micro-cracks and fractures, its bulk modulus is much lower at abnormally high pore pressure(high γ values) where thin cracks and flat pores are open than that at normal hydrostatic pressure(low γ values) where pores are more rounded on average. The developed relations between bulk modulus and differential pressure have been successfully applied to the Upper Ordovician Wufeng and Lower Silurian Longmaxi formations in the Dingshan area of the Sichuan Basin to map the three-dimensional spatial distribution of pore pressure in the shale, integrating core, log and seismic data. The estimated results agree well with field measurements. Pressure coefficient is positively correlated to gas content. The relations and methods reported here could be useful for hydrocarbon exploration, production, and drilling safety in both unconventional and conventional fields.展开更多
In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressur...In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressure. We explore the compression behavior and phase stability of HP-BiNbO4. The structure of HP-BiNbO4 is first determined. The x-ray diffraction data reveal that the structure HP-BiNbO4 is stable under pressures up to 24.1 GPa. The ADXRD data yield a bulk modulus Ko = 185（7） GPa with a pressure derivative Ko＇= 2.9（0.8）. Furthermore, the data are compared with those of other ABO4 compounds. The results show that the bulk modulus of HP-BiNbO4（about 185 GPa） is slightly higher than that of tetragonal BiVO4 and significantly greater than those of the tungstates and molybdates.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant Nos 50175082 and 10275049）, and the Fund for the Doctoral Program of Higher Education （Grant No 2002486016）.
文摘A first principles study of the electronic properties and bulk modulus （B0） of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11164013 and 11064007)the Natural Science Foundation of Gansu Province,China (Grant Nos. 014RJZA046 and 0803RJZA106)the Program for Longyuan Youth Innovation Talents of the Gansu Province,China
文摘The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model （SM） potential and the two-body rigid-ion Born-Mayer-Huggins-FumiqTosi （BMHFT） potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10604040)Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Mininstry+1 种基金the Youth Scientific Research Foundation of Shanxi Province (Grant No. 2007021002)the Oversea Science Foundation of Shanxi Province
文摘We have performed a first-principles investigation for the family of compounds ZnGa2X4 （X = S, Se, Te）. The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We reveal that ZnGa2S4 and ZnGa2Se4 have direct band gaps, while ZnGa2Te4 has an indirect band gap. The local density approximation band gaps are found to be very different in two structures, while the lattice parameters and bulk moduli are similar. We extend Cohen＇s empirical formula for zinc-blende compounds to this family of compounds. The pressure coefficients are calculated and metallization pressures are discussed. We find that agi remains fairly constant when thegroup-V/element X is varied in ZnGa2X4（Ⅱ-Ⅲ2-Ⅵ4）.
基金supported by National Natural Science Foundation of China(Nos.12175159 and 11875199)the 1000 Youth Talents Plan,startup funds from Soochow Universitythe Priority Academic Program Development(PAPD)of Jiangsu Higher Education Institutions。
文摘Langevin dynamical simulations are performed to determine the bulk modulus in twodimensional(2D) dusty plasmas from uniform periodic radial compressions. The bulk modulus is calculated directly from its physical definition of the ratio of the internal pressure/stress to the volume strain. Under various conditions, the bulk moduli obtained agree with the previous theoretical derivations from completely different approaches. It is found that the bulk moduli of2D Yukawa solids and liquids are almost independent of the system temperature and the external compressional frequency.
基金Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China(Grant No. 2009HASTIT003)the Foundation of Science and Technology Department of Henan Province, China (Grant No.082300410010)Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China
文摘Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN4 is elastically stable. The calculated band structure indicates that ReN4 is metallic. Compared with the synthesized superhard material WB4, it finds that ReN4 exhibits larger bulk and shear moduli as well as a smaller Poisson＇s ratio. In addition, the elastic constant c44 of ReN4 is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.
基金Supported by Special Foundation for Young Teacher of Xinyang Normal University,China (Grant No 20072012)the Science and Technology Foundation of Henan Province,China (Grant No 082300410050)
文摘This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through the method of density functional theory within the generalized gradient approximation （GGA）. The five independent elastic constants （Cij）, the bulk modulus （B0）, the dependence of bulk modulus （B0） on temperature T and pressure P and the coefficient of thermal expansion （αL） at various temperatures have been evaluated and discussed. According to calculation, the bulk modulus will increase with increasing pressure while decrease with the increasing temperature. The coefficient of thermal expansion is consistent with the famous Griineisen＇s law when the temperature is not too high. The obtained results agree well with the experimental and other theoretical results.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11105115)the Project of Basic and Advanced Technology of Henan Province of China (Grant No. 112300410021)the Key Project of Henan Educational Committee of Henan Province,China (Grant No. 12A140010)
文摘The equilibrium crystal structures,lattice parameters,elastic constants,and elastic moduli of the polymorphs α-,β-,and γ-Si3N4,have been calculated by first-principles method.β-Si3N4 is ductile in nature and has an ionic bonding.γSi3N4 is found to be a brittle material and has covalent chemical bonds,especially at high pressures.The phase boundary of the β→γ transition is obtained and a positive slope is found.This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si3N4.On the other hand,the α→γ phase boundary can be described as P = 14.37198＋ 3.27 × 10？3T-7.83911 × 10？7T2-3.13552 × 10？10T3.The phase transition from α-to γ-Si3N4 occurs at 16.1 GPa and 1700 K.Then,the dependencies of bulk modulus,heat capacity,and thermal expansion on the pressure P are obtained in the ranges of 0 GPa-30 GPa and 0 K-2000 K.Significant features in these properties are observed at high temperatures.It turns out that the thermal expansion of γ-Si3N4 is larger than that of α-Si3N4 over wide pressure and temperature ranges.The evolutions of the heat capacity with temperature for the Si3N4 polymorphs are close to each other,which are important for possible applications of Si3N4.
基金supported by Chinese Academy of Sciences(Grant Nos.KJCX2-SW-N03 and KJCX2-SW-N20)
文摘The compressibility and pressure-induced phase transition of β-Si3N4 were investigated by using an angle dispersive x-ray diffraction technique in a diamond anvil cell at room temperature. Rietveld refinements of the x-ray powder diffraction data verified that the hexagonal structure（with space group P63/m, Z = 2 formulas per unit cell） β-Si3N4 remained stable under high pressure up to 37 GPa. Upon increasing pressure, β-Si3 N4 transformed to δ-Si3N4 at about 41 GPa. The initial β-Si3N4 was recovered as the pressure was released to ambient pressure, implying that the observed pressureinduced phase transformation was reversible. The pressure–volume data of β-Si3N4 was fitted by the third-order Birch–Murnaghan equation of state, which yielded a bulk modulus K0= 273（2） GPa with its pressure derivative K0= 4（fixed）and K0= 278（2） GPa with K 0= 5. Furthermore, the compressibility of the unit cell axes（a and c-axes） for the β-Si3N4 demonstrated an anisotropic property with increasing pressure.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174045 and 11404050)
文摘The unreacted equation of state（EOS） of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine（RDX）,1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane（HMX）, hexanitrostilbene（HNS）, hexanitrohexaazaisowurtzitane（HNIW or CL-20）, pentaerythritol tetranitrate（PETN）, 2,6-diamino-3,5-dinitropyrazine-1-oxide（LLM-105）, triamino-trinitrobenzene（TATB）, 1,1-diamino-2,2-dinitroethene（DADNE or FOX-7）, and trinitrotoluene（TNT） are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data.
基金supported by the National Basic Research Program of China (Grant No.2007CB209601)
文摘Analysis of the effect of changes in fluid properties of rocks on the compressional-wave velocity VP and shear-wave velocity Vs is very important for understanding the rock physical properties, especially in oilfield exploration and development. The fluid substitution process was analyzed by using ultrasonic measurement and theoretical calculations. The results showed that the effect of fluid substitution on the rock elastic modulus was mainly controlled by fluid properties, saturation, and confining pressure. For a rock with specific properties and porosity, the result of theoretical prediction for fluid substitution accorded with the experimental result under high confining pressure （higher than 60 MPa for our experimental data）, but failed to describe the trend of experimental result under low confining pressure and VP predicted by Gassmann＇s equation was higher than that measured by experiment. A higher porosity resulted in stronger sensitivity of the bulk modulus of saturated rocks to the change of fluid properties.
文摘Acoustic wave velocity has been commonly utilized to predict subsurface geopressure using empirical relations.Acoustic wave velocity is, however, affected by many factors. To estimate pore pressure accurately, we here propose to use elastic rock physics models to understand and analyze quantitatively the various contributions from these different factors affecting wave velocity. We report a closed-form relationship between the frame flexibility factor(γ) in a rock physics model and differential pressure, which presents the major control of pressure on elastic properties such as bulk modulus and compressional wave velocity. For a gas-bearing shale with abundant micro-cracks and fractures, its bulk modulus is much lower at abnormally high pore pressure(high γ values) where thin cracks and flat pores are open than that at normal hydrostatic pressure(low γ values) where pores are more rounded on average. The developed relations between bulk modulus and differential pressure have been successfully applied to the Upper Ordovician Wufeng and Lower Silurian Longmaxi formations in the Dingshan area of the Sichuan Basin to map the three-dimensional spatial distribution of pore pressure in the shale, integrating core, log and seismic data. The estimated results agree well with field measurements. Pressure coefficient is positively correlated to gas content. The relations and methods reported here could be useful for hydrocarbon exploration, production, and drilling safety in both unconventional and conventional fields.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51472171 and 11427810)the Chinese Academy of Sciences(Grant Nos.KJCX2-SW-NO3 and KJCX2-SW-N20)
文摘In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressure. We explore the compression behavior and phase stability of HP-BiNbO4. The structure of HP-BiNbO4 is first determined. The x-ray diffraction data reveal that the structure HP-BiNbO4 is stable under pressures up to 24.1 GPa. The ADXRD data yield a bulk modulus Ko = 185（7） GPa with a pressure derivative Ko＇= 2.9（0.8）. Furthermore, the data are compared with those of other ABO4 compounds. The results show that the bulk modulus of HP-BiNbO4（about 185 GPa） is slightly higher than that of tetragonal BiVO4 and significantly greater than those of the tungstates and molybdates.
