The shot-range interaction and the atomic anharmonic vibration are both considered, and then the analytic functions of the Debye temperature, the specific capacity and the thermal conductivity of graphene with the tem...The shot-range interaction and the atomic anharmonic vibration are both considered, and then the analytic functions of the Debye temperature, the specific capacity and the thermal conductivity of graphene with the temperature are obtained. The influence of anharmonic vibration on these thermal physical properties is also investigated. Some theoretical results are given. If only the harmonic approximation is considered, the Debye temperature of the graphene is unrelated to the temperature. If the anharmonic terms are considered, it increases slowly with the increasing temperature. The molar heat capacity of the graphene increases nonlinearly with the increasing temperature. The mean free path of phonons and the thermal conductivity of the graphene decrease nonlinearly with the increasing temperature. The relative changes of the Debye temperature, the specific heat capacity and the thermal conductivity caused by the anharmonic terms increase with the increasing temperature. The anharmonic effect of atomic vibration becomes more significant under higher temperature.展开更多
Quaternary carbide Ti3NiAl2C ceramics has been investigated as a potential nuclear fusion structural material,and it has advantages in certain aspects compared with Ti2AlC,Ti3AlC2,and Ti3SiC2 structural materials.In t...Quaternary carbide Ti3NiAl2C ceramics has been investigated as a potential nuclear fusion structural material,and it has advantages in certain aspects compared with Ti2AlC,Ti3AlC2,and Ti3SiC2 structural materials.In this paper,quaternary carbide Ti3NiAl2C ceramics is pressurized to investigate its structural,mechanical,electronic properties,and Debye temperature.Quaternary carbide Ti3NiAl2C ceramics still maintains a cubic structure under pressure(0–110 GPa).At zero pressure,quaternary carbide Ti3NiAl2C ceramics only has three bonds:Ti–Al,Ni–Al,and Ti–C.However,at pressures of 20 GPa,30 GPa,40 GPa,60 GPa,and 70 GPa,new Ti–Ni,Ti–Ti,Al–Al,Ti–Al,and Ti–Ti bonds form.When the pressure reaches 20 GPa,the covalent bonds change to metallic bonds.The volume of quaternary carbide Ti3NiAl2C ceramics can be compressed to 72%of its original volume at most.Pressurization can improve the mechanical strength and ductility of quaternary carbide Ti3NiAl2C ceramics.At 50–60 GPa,its mechanical strength can be comparable to pure tungsten,and the material changes from brittleness to ductility.However,the degree of anisotropy of quaternary carbide Ti3NiAl2C ceramics increases with the increasing pressure.In addition,we also investigated the Debye temperature,density,melting point,hardness,and wear resistance of quaternary carbide Ti3NiAl2C ceramics under pressure.展开更多
The variations of Debye temperature and lattice parameter of Ti-30Mo alloy with different hydrogen contents were measured by means of X-ray diffraction.It was found that as the hydrogen content increases,the Debye tem...The variations of Debye temperature and lattice parameter of Ti-30Mo alloy with different hydrogen contents were measured by means of X-ray diffraction.It was found that as the hydrogen content increases,the Debye temperature decreases,but the lattice parameter of the aUoy increases.The above results experimentally support the decohesion theory that the in- crease of hydrogen in metals will weaken the cohesive force between the atoms and make met- als brittle.展开更多
The Debye temperature 0D of intermetallic compound TiAl at room temperature was determined by means of X-ray diffraction.The experiments show that the Debye temperature of TiAl is 515 K,which is obviously higher than ...The Debye temperature 0D of intermetallic compound TiAl at room temperature was determined by means of X-ray diffraction.The experiments show that the Debye temperature of TiAl is 515 K,which is obviously higher than that of Al(394 K)or Ti(380 K).The experimental results indicate that the bonding in the intermetallic compound TiAl is stronger than that in pure metal Ti or Al which is in good agravement with the calculation of its valence electron structures.The relationship between the Debye temperature of TiAl and its brittle-ductile transition temperature is also dealt with in the paper.展开更多
By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than ...By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than Anti- Ferromagnetic （AFM） and Non-magnetic （NM） ones. In addition, C11-C12 〉 0, C44 〉 0, and B 〉 0 so Co2 VAl is an elastically stable material with high Debye temperature. Also, the BIG ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It＇s electronic and magnetic properties are studied by GGA ＋U approach leading to a 100% spin polarization at Fermi level.展开更多
Thermodynamic properties of Cd0.25Zn0.75Se alloy are studied using quasi harmonic model for pressure range of 0 GPa-10 GPa and temperature range 0 K-1000 K. The structural optimization is obtained by self-consistent f...Thermodynamic properties of Cd0.25Zn0.75Se alloy are studied using quasi harmonic model for pressure range of 0 GPa-10 GPa and temperature range 0 K-1000 K. The structural optimization is obtained by self-consistent field calculations and full-potential linearized muffin-tin orbital method with GGA＋U as an exchange correlation functional where U=2.3427 eV is Hubbard potential. The effects of temperature and pressure on bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy, and Debye temperature are found to be decreased on increasing temperature while there is an increasing behavior with rise of the pressure. Whereas the internal energy has increasing trend with the rise in temperature and it almost remains insensitive to pressure. The entropy of the system increases （decreases） with rise of pressure （temperature）.展开更多
The thermodynamic properties of Zn Se are obtained by using quasi-harmonic Debye model embedded in Gibbscode for pressure range 0–10 GPa and for temperature range 0–1000 K. Helmholtz free energy, internal energy, en...The thermodynamic properties of Zn Se are obtained by using quasi-harmonic Debye model embedded in Gibbscode for pressure range 0–10 GPa and for temperature range 0–1000 K. Helmholtz free energy, internal energy, entropy,Debye temperature, and specific heat are calculated. The thermal expansion coefficient along with Gruneisen parameter are also calculated at room temperature for the pressure range. It is found that internal energy is pressure dependent at low temperature, whereas entropy and Helmholtz free energy are pressure sensitive at high temperature. At ambient conditions,the obtained results are found to be in close agreement to available theoretical and experimental data.展开更多
This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density...This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density functional theory(DFT)as implemented in the Wien2k software package.The GGA+SOC+U method was employed to determine the exchange-correlation potential.Our results show that the XFes materials exhibit metallic behavior and exhibit ferromagnetic(FM)phases.Notably,our optical analysis reveals a strong absorption response in the UV region,with characteristic absorption curves and peak intensities varying across the different materials.We also investigated the thermodynamic properties of the materials,finding that the entropy increases exponentially with temperature as the materials transition from a ground state to a more disordered and amorphous state.Our thermodynamic results show that the Debye temperature decreases for all three materials,with DyFes exhibiting the highest Debye temperature at 0 K(307 K),followed by NdFes(298 K),and then SmFes(288 K).This indicates that each material has a unique thermal energy barrier to overcome before vibrations occur.As the temperature increases,the Debye temperature decreases,reflecting a decrease in the thermal energy required to induce vibrations.The differences in Debye temperature values between the three materials may suggest differences in their lattice structures or phonon properties,highlighting the importance of understanding these thermal properties for developing new materials and technologies.展开更多
In this work,the impacts of pressure on the structural,mechanical,thermodynamic and electronic properties of typical Pt_(3)M(M=Al,Co,Hf,Sc,Y,Zr)compounds were investigated systematically by the firstprinciples density...In this work,the impacts of pressure on the structural,mechanical,thermodynamic and electronic properties of typical Pt_(3)M(M=Al,Co,Hf,Sc,Y,Zr)compounds were investigated systematically by the firstprinciples density function theory calculations.The calculated lattice parameters,volume and elastic constants of Pt_(3)M compounds are in good agreement with available experimental and calculation values.With the increase in pressure,the lattice parameters and volume of Pt_(3)M compounds decrease,while the elastic constants,bulk modulus,shear modulus and Young’s modulus increase.The variations in Pugh’s ratio and Poisson’s ratio indicate that these Pt_(3)M compounds are mechanically stable and ductile.The mechanical anisotropy of these Pt_(3)M compounds is enhanced by rising pressure.Thermodynamic analysis indicates that sound velocity and Debye temperature increase with the increase in stress.The charge distribution does not change obviously,implying that no phase transition occurs in the range of 0-100 GPa.展开更多
First-principles calculations based on density functional theory were perfo rmed to investigate the cohesive energies,elastic modulus,Debye temperatures,thermal conductivities and density of states of La_(2-x)Yb_(x)Zr...First-principles calculations based on density functional theory were perfo rmed to investigate the cohesive energies,elastic modulus,Debye temperatures,thermal conductivities and density of states of La_(2-x)Yb_(x)Zr_(2)O_(7),La_(2)Zr_(2-x)Ce_(x)O_(7)and La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.00,0.25,0.50,0.75,1.00)ceramics.The results show that doping Yb~(3+)or Ce~(4+)into La_(2)Zr_(2)O_(7)reduces its elastic modulus,thermal conductivity and Debye temperature.Compared with La_(2-x)Yb_(x)Zr_(2)O_(7)(x≠0.00),La_(2)Zr_(2-x)Ce_(x)O_(7)compounds have better ductility and lower Debye te mperature.The Debye temperature values of La_(2)Zr_(2-x)Ce_(x)O_(7)(x≠0.00)co mpounds are in the range of 485.0-511.5 K.Among all components,the fluorite-type La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.75,1.00)compounds exhibit better mechanical and thermophysical properties,and their thermal conductivity values are only 1.213-1.246 W/(m·K)(1073 K),which are 14.5%-16.7%lower than that of the pure La_(2)Zr_(2)O_(7).Thus,our findings open an entirely new avenue for TBCs.展开更多
The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni2MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） metho...The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni2MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni2MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.展开更多
The effects of high pressure on structure, elastic and electronic properties of the intermetallic MgzPb were calculated by the first-principles plane wave pseudo-potential method in the scheme of density functional th...The effects of high pressure on structure, elastic and electronic properties of the intermetallic MgzPb were calculated by the first-principles plane wave pseudo-potential method in the scheme of density functional theory （DFT） within the generalized gradient approximation. The elastic constants and Debye temperature obtained at 0 GPa are in good agreement with the available experiment data and other theoretical results. The electronic properties calculated suggest that the electronic density of states （DOS） at the Fermi level decreases under high pressure.展开更多
We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The c...We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The calculatedpressure dependence of the elastic constants is in excellent agreement with the experimental results.The elastic constantsand anisotropy as a function of applied pressure are presented.Through the quasi-harmonic Debye model,we alsoinvestigate the thermodynamic properties of γ TiAl.展开更多
The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio planewave pseudopotential （PW-PP） method within the ...The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio planewave pseudopotential （PW-PP） method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs functions.展开更多
Thermal parameters of TIBr were determined using both X-ray and neutron diffraction techniques. The data was analysed by Rietveld profile refinement procedure. From the neutron diffraction data, due to weak odd-order ...Thermal parameters of TIBr were determined using both X-ray and neutron diffraction techniques. The data was analysed by Rietveld profile refinement procedure. From the neutron diffraction data, due to weak odd-order reflections, it was not possible to determine the individual thermal parameters. TheX-ray diffraction measurements yielded BT1=0.296(5) nm2 and BBr=0.162(5) nm2. The overall isotropic value, B was 0.252(7) nm2 which is in good agreement with B=0.230(8) nm2 obtained from present neutron diffraction measurements. The present values are also in good agreement with theoretical estimates obtained from the shell models.展开更多
The chemical stability,electronic structures,mechanical properties and Debye temperature of Fe-MnAl alloys were investigated using first-principles calculations.The formation enthalpy and cohesive energy are negative ...The chemical stability,electronic structures,mechanical properties and Debye temperature of Fe-MnAl alloys were investigated using first-principles calculations.The formation enthalpy and cohesive energy are negative for Fe-Mn-Al alloys,showing that they are thermodynamically stable.FeAl has the lowest formation enthalpy,indicating that FeAl is the most stable alloy in the Fe-Mn-Al system.The partial density of states,total density of states and electron density distribution maps were used to analyze the physical properties of the Fe-MnAl alloys.A combination of mainly covalent and metallic bonds exists in these Fe-Mn-Al alloys,resulting in good electronic conductivity,high melting points,and high hardness.These alloys display disparate anisotropy due to the calculated different shapes of the 3D curved surface of the Young's modulus and anisotropic index.FeAl has the highest bulk modulus,shear modulus and Yong's modulus of 187.1,119.8 and 296.2 GPa,respectively.Further,the Debye temperatures and sound velocity of these Fe-Mn-Al compounds were explored.展开更多
Mössbauer spectroscopy has been used widely to characterize the ferric(Fe^(3+))and ferrous(Fe^(2+))proportions and coordination of solid materials.To obtain these accurately,the recoilless fraction is indispensib...Mössbauer spectroscopy has been used widely to characterize the ferric(Fe^(3+))and ferrous(Fe^(2+))proportions and coordination of solid materials.To obtain these accurately,the recoilless fraction is indispensible.The recoilless fractions(f)of iron-bearing minerals,including oxides,oxyhydroxides,silicates,carbonates,phosphates and dichalcogenides,and silicate glasses were evaluated from the temperature dependence of their center shifts or absorption area with the Debye model approximation.Generally,the resolved Debye temperature(θ_(D))of ferric iron in minerals,except dichalcogenides,through their center shifts ranging from 400 to 550 K,is significantly larger than ferrous iron ranging from 300 to 400 K,which is consistent with the conclusion from previous work.The resolved f(Fe^(3+))RT with the center shift model(CSM)ranges from 0.825 to 0.925,which is larger than that obtained for f(Fe^(2+))RT,which ranges from 0.675 to 0.750.Meanwhile,the θ_(D) and f resolved from temperature-dependence of absorption are generally lower than from center shifts,especially for ferric iron.The significant difference between f(Fe^(3+))and f(Fe^(2+))indicates the necessity of recoilless fraction correction on the Fe^(3+)/(Fe^(3+)+Fe^(2+))resolved from Mössbauer spectra.展开更多
This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi5 crystal by using the first-principles plane-wave pseudopotent...This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.展开更多
The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, us...The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi2 up to 1600 K. The major trend shows that the WSi2 crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.展开更多
First-principles computation on the basis of density functional theory(DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical V...First-principles computation on the basis of density functional theory(DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical Vickers’ hardness of newly discovered ordered MAX phase carbide Mo2TiAlC2. The computed structural parameters are very reasonable compared with the experimental results. The mechanical stability is verified by using the computed elastic constants. The brittleness of the compound is indicated by both the Poisson’s and Pugh’s ratios. The new MAX phase is capable of resisting the pressure and tension and also has the clear directional bonding between atoms. The compound shows significant elastic anisotropy. The Debye temperature estimated from elastic moduli(B, G) is found to be 413.6 K. The electronic structure indicates that the bonding nature of Mo2TiAlC2is a mixture of covalent and metallic with few ionic characters. The electron charge density map shows a strong directional Mo–C–Mo covalent bonding associated with a relatively weak Ti–C bond.The calculated Fermi surface is due to the low-dispersive Mo 4d-like bands, which makes the compound a conductive one.The hardness of the compound is also evaluated and a high value of 9.01 GPa is an indication of its strong covalent bonding.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11574253the Scientific and Technological Research Program of Chongqing Municipal Education Commission under Grant Nos KJ1601111 and KJ1601118the Basic and Frontier Research Projects of Chongqing under Grant No cstc2015jcyjA40054
文摘The shot-range interaction and the atomic anharmonic vibration are both considered, and then the analytic functions of the Debye temperature, the specific capacity and the thermal conductivity of graphene with the temperature are obtained. The influence of anharmonic vibration on these thermal physical properties is also investigated. Some theoretical results are given. If only the harmonic approximation is considered, the Debye temperature of the graphene is unrelated to the temperature. If the anharmonic terms are considered, it increases slowly with the increasing temperature. The molar heat capacity of the graphene increases nonlinearly with the increasing temperature. The mean free path of phonons and the thermal conductivity of the graphene decrease nonlinearly with the increasing temperature. The relative changes of the Debye temperature, the specific heat capacity and the thermal conductivity caused by the anharmonic terms increase with the increasing temperature. The anharmonic effect of atomic vibration becomes more significant under higher temperature.
基金Project supported by Fujian Science&Technology Innovation Laboratory for Energy Devices of China(21C-LAB)(Grant No.21C-OP-202013)the National Natural Science Foundation of China(Grant No.12064027)+1 种基金the International Science and Technology Cooperation Program of China(Grant No.2015DFA61800)the Scientific Research Fund of Jiangxi Provincial Education Department,China(Grant No.GJJ180973).
文摘Quaternary carbide Ti3NiAl2C ceramics has been investigated as a potential nuclear fusion structural material,and it has advantages in certain aspects compared with Ti2AlC,Ti3AlC2,and Ti3SiC2 structural materials.In this paper,quaternary carbide Ti3NiAl2C ceramics is pressurized to investigate its structural,mechanical,electronic properties,and Debye temperature.Quaternary carbide Ti3NiAl2C ceramics still maintains a cubic structure under pressure(0–110 GPa).At zero pressure,quaternary carbide Ti3NiAl2C ceramics only has three bonds:Ti–Al,Ni–Al,and Ti–C.However,at pressures of 20 GPa,30 GPa,40 GPa,60 GPa,and 70 GPa,new Ti–Ni,Ti–Ti,Al–Al,Ti–Al,and Ti–Ti bonds form.When the pressure reaches 20 GPa,the covalent bonds change to metallic bonds.The volume of quaternary carbide Ti3NiAl2C ceramics can be compressed to 72%of its original volume at most.Pressurization can improve the mechanical strength and ductility of quaternary carbide Ti3NiAl2C ceramics.At 50–60 GPa,its mechanical strength can be comparable to pure tungsten,and the material changes from brittleness to ductility.However,the degree of anisotropy of quaternary carbide Ti3NiAl2C ceramics increases with the increasing pressure.In addition,we also investigated the Debye temperature,density,melting point,hardness,and wear resistance of quaternary carbide Ti3NiAl2C ceramics under pressure.
文摘The variations of Debye temperature and lattice parameter of Ti-30Mo alloy with different hydrogen contents were measured by means of X-ray diffraction.It was found that as the hydrogen content increases,the Debye temperature decreases,but the lattice parameter of the aUoy increases.The above results experimentally support the decohesion theory that the in- crease of hydrogen in metals will weaken the cohesive force between the atoms and make met- als brittle.
基金supported by the National Advanced Material Committee of China
文摘The Debye temperature 0D of intermetallic compound TiAl at room temperature was determined by means of X-ray diffraction.The experiments show that the Debye temperature of TiAl is 515 K,which is obviously higher than that of Al(394 K)or Ti(380 K).The experimental results indicate that the bonding in the intermetallic compound TiAl is stronger than that in pure metal Ti or Al which is in good agravement with the calculation of its valence electron structures.The relationship between the Debye temperature of TiAl and its brittle-ductile transition temperature is also dealt with in the paper.
基金Supported by the simulation of Nano Physics Lab center of Kermanshah Branch,Islamic Azad University
文摘By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than Anti- Ferromagnetic （AFM） and Non-magnetic （NM） ones. In addition, C11-C12 〉 0, C44 〉 0, and B 〉 0 so Co2 VAl is an elastically stable material with high Debye temperature. Also, the BIG ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It＇s electronic and magnetic properties are studied by GGA ＋U approach leading to a 100% spin polarization at Fermi level.
文摘Thermodynamic properties of Cd0.25Zn0.75Se alloy are studied using quasi harmonic model for pressure range of 0 GPa-10 GPa and temperature range 0 K-1000 K. The structural optimization is obtained by self-consistent field calculations and full-potential linearized muffin-tin orbital method with GGA＋U as an exchange correlation functional where U=2.3427 eV is Hubbard potential. The effects of temperature and pressure on bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy, and Debye temperature are found to be decreased on increasing temperature while there is an increasing behavior with rise of the pressure. Whereas the internal energy has increasing trend with the rise in temperature and it almost remains insensitive to pressure. The entropy of the system increases （decreases） with rise of pressure （temperature）.
文摘The thermodynamic properties of Zn Se are obtained by using quasi-harmonic Debye model embedded in Gibbscode for pressure range 0–10 GPa and for temperature range 0–1000 K. Helmholtz free energy, internal energy, entropy,Debye temperature, and specific heat are calculated. The thermal expansion coefficient along with Gruneisen parameter are also calculated at room temperature for the pressure range. It is found that internal energy is pressure dependent at low temperature, whereas entropy and Helmholtz free energy are pressure sensitive at high temperature. At ambient conditions,the obtained results are found to be in close agreement to available theoretical and experimental data.
文摘This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density functional theory(DFT)as implemented in the Wien2k software package.The GGA+SOC+U method was employed to determine the exchange-correlation potential.Our results show that the XFes materials exhibit metallic behavior and exhibit ferromagnetic(FM)phases.Notably,our optical analysis reveals a strong absorption response in the UV region,with characteristic absorption curves and peak intensities varying across the different materials.We also investigated the thermodynamic properties of the materials,finding that the entropy increases exponentially with temperature as the materials transition from a ground state to a more disordered and amorphous state.Our thermodynamic results show that the Debye temperature decreases for all three materials,with DyFes exhibiting the highest Debye temperature at 0 K(307 K),followed by NdFes(298 K),and then SmFes(288 K).This indicates that each material has a unique thermal energy barrier to overcome before vibrations occur.As the temperature increases,the Debye temperature decreases,reflecting a decrease in the thermal energy required to induce vibrations.The differences in Debye temperature values between the three materials may suggest differences in their lattice structures or phonon properties,highlighting the importance of understanding these thermal properties for developing new materials and technologies.
基金financially supported by the National Natural Science Foundation of China(No.51801179)Yunnan Science and Technology Projects(Nos.2019ZE001-1,2018ZE001,2018ZE021 and 2018IC058)Yunnan Applied Basic Research Projects(Nos.2018FB083 and 2018FD011)。
文摘In this work,the impacts of pressure on the structural,mechanical,thermodynamic and electronic properties of typical Pt_(3)M(M=Al,Co,Hf,Sc,Y,Zr)compounds were investigated systematically by the firstprinciples density function theory calculations.The calculated lattice parameters,volume and elastic constants of Pt_(3)M compounds are in good agreement with available experimental and calculation values.With the increase in pressure,the lattice parameters and volume of Pt_(3)M compounds decrease,while the elastic constants,bulk modulus,shear modulus and Young’s modulus increase.The variations in Pugh’s ratio and Poisson’s ratio indicate that these Pt_(3)M compounds are mechanically stable and ductile.The mechanical anisotropy of these Pt_(3)M compounds is enhanced by rising pressure.Thermodynamic analysis indicates that sound velocity and Debye temperature increase with the increase in stress.The charge distribution does not change obviously,implying that no phase transition occurs in the range of 0-100 GPa.
基金Project supported by the National Natural Science Foundation of China(52071172,51361026)the Key Research&Developement Plan of Jiangxi Province(20203BBE53046,20181ACH80009)+1 种基金the China Postdoctoral Science Foundation(2017M620576)the Aeronautical Science Foundation of China(2017ZE56015)。
文摘First-principles calculations based on density functional theory were perfo rmed to investigate the cohesive energies,elastic modulus,Debye temperatures,thermal conductivities and density of states of La_(2-x)Yb_(x)Zr_(2)O_(7),La_(2)Zr_(2-x)Ce_(x)O_(7)and La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.00,0.25,0.50,0.75,1.00)ceramics.The results show that doping Yb~(3+)or Ce~(4+)into La_(2)Zr_(2)O_(7)reduces its elastic modulus,thermal conductivity and Debye temperature.Compared with La_(2-x)Yb_(x)Zr_(2)O_(7)(x≠0.00),La_(2)Zr_(2-x)Ce_(x)O_(7)compounds have better ductility and lower Debye te mperature.The Debye temperature values of La_(2)Zr_(2-x)Ce_(x)O_(7)(x≠0.00)co mpounds are in the range of 485.0-511.5 K.Among all components,the fluorite-type La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.75,1.00)compounds exhibit better mechanical and thermophysical properties,and their thermal conductivity values are only 1.213-1.246 W/(m·K)(1073 K),which are 14.5%-16.7%lower than that of the pure La_(2)Zr_(2)O_(7).Thus,our findings open an entirely new avenue for TBCs.
基金supported by the National Natural Science Foundation of China (Grant No 60777012)the Program for Science &Technology Innovation Talents in Universities of Henan Province of China (Grant No 2008HASTIT008) the Science and Technology Foundation of Henan Province, China (Grant No 082300410050)
文摘The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni2MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni2MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.
基金Funded by the National Natural Science Foundation of China (No.50871049)the National High-Tech Research and Development Program of China (863 Program) (No.2009AA03Z512)
文摘The effects of high pressure on structure, elastic and electronic properties of the intermetallic MgzPb were calculated by the first-principles plane wave pseudo-potential method in the scheme of density functional theory （DFT） within the generalized gradient approximation. The elastic constants and Debye temperature obtained at 0 GPa are in good agreement with the available experiment data and other theoretical results. The electronic properties calculated suggest that the electronic density of states （DOS） at the Fermi level decreases under high pressure.
基金National Natural Science Foundation of China under Grant Nos.10376021 and 10274055the Research Fund for the Doctoral Program of High Education of China under Grant No.20020610001
文摘We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The calculatedpressure dependence of the elastic constants is in excellent agreement with the experimental results.The elastic constantsand anisotropy as a function of applied pressure are presented.Through the quasi-harmonic Debye model,we alsoinvestigate the thermodynamic properties of γ TiAl.
基金supported by the Science and Technology of Henan Province in China(No.082300410050)the Program for Science and Technology Innovation Talentsin Universities of Henan Province in China(Grant No.2008HASTIT008)
文摘The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio planewave pseudopotential （PW-PP） method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs functions.
文摘Thermal parameters of TIBr were determined using both X-ray and neutron diffraction techniques. The data was analysed by Rietveld profile refinement procedure. From the neutron diffraction data, due to weak odd-order reflections, it was not possible to determine the individual thermal parameters. TheX-ray diffraction measurements yielded BT1=0.296(5) nm2 and BBr=0.162(5) nm2. The overall isotropic value, B was 0.252(7) nm2 which is in good agreement with B=0.230(8) nm2 obtained from present neutron diffraction measurements. The present values are also in good agreement with theoretical estimates obtained from the shell models.
基金financially supported by the National Natural Science Foundation of China(No.51261013)。
文摘The chemical stability,electronic structures,mechanical properties and Debye temperature of Fe-MnAl alloys were investigated using first-principles calculations.The formation enthalpy and cohesive energy are negative for Fe-Mn-Al alloys,showing that they are thermodynamically stable.FeAl has the lowest formation enthalpy,indicating that FeAl is the most stable alloy in the Fe-Mn-Al system.The partial density of states,total density of states and electron density distribution maps were used to analyze the physical properties of the Fe-MnAl alloys.A combination of mainly covalent and metallic bonds exists in these Fe-Mn-Al alloys,resulting in good electronic conductivity,high melting points,and high hardness.These alloys display disparate anisotropy due to the calculated different shapes of the 3D curved surface of the Young's modulus and anisotropic index.FeAl has the highest bulk modulus,shear modulus and Yong's modulus of 187.1,119.8 and 296.2 GPa,respectively.Further,the Debye temperatures and sound velocity of these Fe-Mn-Al compounds were explored.
基金support from National Natural Science Foundation of China(41873067)Postdoctoral Science Foundation of China(2018M640160,2019T120120)。
文摘Mössbauer spectroscopy has been used widely to characterize the ferric(Fe^(3+))and ferrous(Fe^(2+))proportions and coordination of solid materials.To obtain these accurately,the recoilless fraction is indispensible.The recoilless fractions(f)of iron-bearing minerals,including oxides,oxyhydroxides,silicates,carbonates,phosphates and dichalcogenides,and silicate glasses were evaluated from the temperature dependence of their center shifts or absorption area with the Debye model approximation.Generally,the resolved Debye temperature(θ_(D))of ferric iron in minerals,except dichalcogenides,through their center shifts ranging from 400 to 550 K,is significantly larger than ferrous iron ranging from 300 to 400 K,which is consistent with the conclusion from previous work.The resolved f(Fe^(3+))RT with the center shift model(CSM)ranges from 0.825 to 0.925,which is larger than that obtained for f(Fe^(2+))RT,which ranges from 0.675 to 0.750.Meanwhile,the θ_(D) and f resolved from temperature-dependence of absorption are generally lower than from center shifts,especially for ferric iron.The significant difference between f(Fe^(3+))and f(Fe^(2+))indicates the necessity of recoilless fraction correction on the Fe^(3+)/(Fe^(3+)+Fe^(2+))resolved from Mössbauer spectra.
基金supported by the National Natural Science Foundation of China (Grant No 60777012)the Program for Science &Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)
文摘This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.
基金supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006)the National Natural Science Foundation of China (Grant No 10774039)
文摘The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi2 up to 1600 K. The major trend shows that the WSi2 crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.
文摘First-principles computation on the basis of density functional theory(DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical Vickers’ hardness of newly discovered ordered MAX phase carbide Mo2TiAlC2. The computed structural parameters are very reasonable compared with the experimental results. The mechanical stability is verified by using the computed elastic constants. The brittleness of the compound is indicated by both the Poisson’s and Pugh’s ratios. The new MAX phase is capable of resisting the pressure and tension and also has the clear directional bonding between atoms. The compound shows significant elastic anisotropy. The Debye temperature estimated from elastic moduli(B, G) is found to be 413.6 K. The electronic structure indicates that the bonding nature of Mo2TiAlC2is a mixture of covalent and metallic with few ionic characters. The electron charge density map shows a strong directional Mo–C–Mo covalent bonding associated with a relatively weak Ti–C bond.The calculated Fermi surface is due to the low-dispersive Mo 4d-like bands, which makes the compound a conductive one.The hardness of the compound is also evaluated and a high value of 9.01 GPa is an indication of its strong covalent bonding.
