Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) boron–bismuth compound under pressure

Pseudopotential plane-wave method (PP–PW) based on density functional theory (DFT) and density functional perturbation theory (DFPT) within the Teter and Pade exchange-correlation functional form of the local spin density approximation (LSDA) is applied to study the effect of pressure on the elastic and piezoelectric properties of the (B3) boron–bismuth compound. The phase transition, the independent elastic stiffness constants, the bulk modulus, the direct and converse piezoelectric coefficients, the longitudinal, transverse, and average sound velocities, and finally the Debye temperature under pressure are studied. The results obtained are generally lower than the available theoretical data (experimental data are not available) reported in the literature.     

The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory(DFT),are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide(AlAs) with a zinc-blende(B3) structure and a nickel arsenide(B81) structure under hydrostatic pressure.Firstly,the path for the phase transition from B3 to B81 is confirmed by analyzing the energies of different structures,which is in good agreement with previous theoretical results.Secondly,we find that the elastic constants,bulk modulus,static dielectric constants,and the optical phonon frequencies vary in a nearly linear manner under hydrostatic pressure.What is more,the softening mode of the transversal acoustic mode at the X point supports the phase transition in AlAs.     

SmN晶体的电子结构和高压相变的第一性原理

利用基于密度泛函理论的第一性原理,研究了SmN晶体的电子结构和高压相变. SmN晶体的电子结构具有半金属特征,多数自旋电子显示金属导电性,少数自旋电子显示半导体导电性. 高压相变的结果显示,SmN晶体经历从NaCl型(B1)到CsCl型(B2)结构转变的压致结构相变,相变压力117 GPa. 弹性系数的结果显示,在环境压力下SmN晶体的弹性系数满足玻恩稳定条件,标志着B1相是力学稳定结构. 声子谱结果显示,在环境压力下B1相是热力学稳定结构,与弹性系数的计算结果一致.     

高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算

采用密度泛函理论中的赝势平面波方法系统地研究了高压下RhB的结构相变、弹性性质、电子结构和硬度.分析表明,RhB在25.3 GPa时从anti-NiAs结构相变到FeB结构,这两种结构的弹性常数、体弹模量、剪切模量、杨氏模量和弹性各向异性因子的外压力效应明显.电子态密度的计算结果显示,这两种结构是金属性的,且费米能级附近的峰随着压强的增大向两侧移动,赝能隙变宽,轨道杂化增强,共价性增强,非局域化更加明显.此外,硬度计算结果显示,anti-NiAs-RhB的金属性比较弱,有着较高的硬度,属于硬质材料.     

Structural phase transition and elastic properties of Curium and Uranium monobismuthides under pressure effect

A density functional (DFT) calculations of the structural, elastic and high pressure properties of the cubic XBi (X=U,Cm) compounds, has been reported using the full potential linear muffin-tin orbital (FP-LMTO) method. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus and its pressure derivatives. The pressure transitions at which these compounds undergo structural phase transition from NaCl-type (B1) to CsCl-type (B2) phase were found to be in good agreement with the available theoretical results. We have determined the elastic constants C₁₁, C₁₂, C₄₄ and their pressure dependence which have not been established experimentally or theoretically.     

Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations, based on norm-conserving nonlocal pseudopotentials and density functional theory (DFT), are performed to investigate the structural, elastic, dielectric, and vibrational properties of aluminum arsenide AlAs with zinc-blende (B3) structure and nickel arsenide (B8₁) structure under hydrostatic pressure. Firstly, the path for the phase transition from B3 to B8₁ is confirmed by analyzing the energies of different structures, which is in good agreement with previous theoretical results. Secondly, we find that the elastic constants, bulk modulus, static dielectric constants, and the optical phonon frequencies are varying in a nearly linear manner under hydrostatic pressure. What is more, the softening mode of transversal acoustic mode at X point supports the phase transition in AlAs.     

高压下TiN的结构转变、弹性和热力学性质的第一性原理计算

 利用基于密度泛函的第一性原理,计算了高压下TiN的结构转变、弹性和热力学性质。计算结果表明：在压力作用下,TiN经历了从NaCl型结构到CsCl型结构的转变,转变压力为348 GPa;TiN的弹性系数随着压力的增加呈线性增加规律。此外,还给出了德拜温度和热容量这两个重要热力学量与温度和（或）压力的依赖关系。     

Contribution to the study of structural and elastic properties of wüstite under pressure up to 140 GPa by pseudopotential calculations

Using first-principles calculations based on the density functional theory and the generalized gradient approximations, we have studied the effect of high pressures up to 140 GPa on the structural and elastic properties of wüstite. Our results indicate that FeO undergoes a structural phase transition from NaCl-type (B1) to NiAs-type (B8) almost at the pressure of 77 GPa. The density increases across this transition by about 5%, which is a higher value than that obtained in other researches. We can clearly present the wüstite elastic properties and isotropic wave velocities which are not already studied in this range of pressure, and we could compare these results with the available experiment data, especially with that of PREM model.     

高压下CaPo弹性性质和热力学性质的第一性原理研究

利用密度泛函理论的平面波赝势方法预测研究了CaPo从岩盐结构(B1结构)到氯化铯结构(B2结构)的相变以及B1结构CaPo高压下的弹性性质以及热力学性质等.通过等焓原理发现B1→B2的相变压力为22.8GPa. 同时计算了B1结构CaPo高压下的弹性常数以及剪切模量、杨氏模量等相关弹性参数,结果发现当压力超过20GPa时,B1结构CaPo开始不稳定了,这和等焓原理所得结果相符合. 最后通过Debye模型成功获取了B1结构C 关键词： 相变 弹性性质 热力学性质 CaPo     

高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

 运用基于密度泛函理论（DFT）的平面波赝势方法（PWP）,结合局域密度近似（LDA）以及广义梯度近似（GGA）,系统地研究了ZnO的纤锌矿结构（B4结构）,NaCl结构（B1结构）和CsCl结构（B2结构）在不同压强下的几何结构、弹性性质和吸收光谱。详细研究了ZnO发生的两次相变（B4→B1及B1→B2相变）,得到了不同近似下的相变压强,以及两次相变过程中其弹性常数随压强的变化,并分析了这种变化与相变的关系。发现在高压作用下,ZnO的吸收光谱发生蓝移。通过计算结果和实验结果的比较可以看出,LDA近似下的计算结果更加符合实验结果。     

高压下钨弹性和热力学性质的第一性原理研究

本文利用密度泛函理论研究了高压下bcc结构钨的弹性和热力学性质,计算得到钨的晶格常数、体弹模量以及其对压强的一阶偏导与实验值符合较好;在常压下弹性常数计算值与实验值符合较好的基础上,预测了其高压数据.针对钨的固相结构稳定性问题,根据力学稳定判断标准得到0~600 GPa范围内bcc结构是力学稳定的.此外,通过体模量和剪切模量的计算得到bcc结构钨在压力低于600 GPa时的力学性能表现为韧性.最后,基于准简谐德拜模型,成功预测了钨的热膨胀系数、等压热容、等容热容和熵随着压强和温度的变化关系,为钨及其合金的进一步设计及应用提供参考.     

高压下钨弹性和热力学性质的第一性原理研究

本文利用密度泛函理论研究了高压下bcc结构钨的弹性和热力学性质,计算得到钨的晶格常数、体弹模量以及其对压强的一阶偏导与实验值符合较好;在常压下弹性常数计算值与实验值符合较好的基础上,预测了其高压数据.针对钨的固相结构稳定性问题,根据力学稳定判断标准得到0~600 GPa范围内bcc结构是力学稳定的.此外,通过体模量和剪切模量的计算得到bcc结构钨在压力低于600 GPa时的力学性能表现为韧性.最后,基于准简谐德拜模型,成功预测了钨的热膨胀系数、等压热容、等容热容和熵随着压强和温度的变化关系,为钨及其合金的进一步设计及应用提供参考.     

SrS相变和弹性性质的第一原理计算

利用平面波赝势密度泛函方法和准谐德拜模型研究了SrS从NaCl结构到CsCl结构的相变以及弹性性质.在零温下,我们计算的相变压强为17.9 GPa,这与实验值和其他作者的计算值符合很好.研究还表明:相变压强随温度增加而非线性地增加,然而力学不稳性的压强随温度增加而线性地增加.     

Magnetic moment collapse induced by high-pressure in semi-borides TM2B (TM = Fe,Co). A first-principles study

The high-pressure effects are investigated on the structure, magnetic phase transition, and anisotropic elastic properties of the 3d transition-metal semi-borides TM₂B (TM?=?Fe, Co) by using the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). At equilibrium spin polarization, calculations show that the Fe₂B and Co₂B compounds are ferromagnetic (FM). In the applied pressure range from 0 to 90?GPa, the magnetic moment of Fe₂B and Co₂B slowly decreases and then abruptly drops to zero at 85?GPa, indicating a state transition from the ferromagnetic to the nonmagnetic (NM) state (a first-order quantum phase transition). The collapse of the magnetic moment is accompanied by an abrupt change in the lattice parameters and elastic constants. In addition to this phenomenon, the density of states (DOS), and anisotropic elastic properties are presented at 0?GPa and at the critical transition pressure. Furthermore, I have plotted the three-dimensional (3D) surfaces and planar contours for the Young and bulk moduli of the compounds at several crystallographic planes, ((100) and (001)) to reveal their elastic anisotropy. On the basis of anisotropic elastic properties, I have predicted the easy and hard axes of magnetization for the TM₂B compounds.     

外压下VN相变和力学性质的第一性原理研究

运用基于赝势平面波基组的密度泛函程序VASP并结合Quantum ESPRESSO,Phonopy软件包对压力下VN的结构、力学性质、声子色散关系进行了第一性原理的研究.分别对NaCl型（B1）,CsCl型（B2）,WC型（Bh）三种构型的VN进行了计算,三种结构的体积能量曲线、焓压关系和声子谱表明在常压下六角WC结构与立方结构相比更稳定.随着压力增加VN由Bh结构到B1结构的相变点发生在30GPa左右,而B1结构到B2结构的相变点可能发生在150GPa左右.常压下三种结构的VN是力学稳定的,其弹性常数和弹性模量都有随压强的增大而增加的趋势,三者都是脆性材料.B1结构和B2结构坐标基矢方向上的杨氏模量数值与体对角线方向上的差距较大,体现出明显的各向异性.随压力的增加B1结构各向异性程度增大而B2结构各向异性程度减小     

Elasticity of the B2 phase and the effect of the B1–B2 phase transition on the elasticity of MgO

A study of the high-pressure anisotropy of MgO was conducted using first-principles calculations based on density functional theory within the generalized gradient approximations. The pressure dependence of the elastic stiffness coefficients and the anisotropy parameters, in both B1 and B2 phases, shows that for high-hydrostatic compression the easiest deformation is the shear along (100) plane and the the material's response to deformation and to shearing strains is quite the same. According to the calculations of the velocities of propagation of elastic waves, we deduced that MgO develop an elastic anisotropy, especially, in the B1 phase. We present the B2 phase elastic properties which are not already studied under high pressure.     

Structural phase stability,elastic parameters and thermal properties of YN from first-principles calculation

The structural phase stability, elastic parameters and thermodynamic properties of YN at normal and under high pressure are reported. The calculations are mainly performed using the full-potential linearized augmented plane wave method within the density functional theory. Both local density approximation (LDA) and generalized gradient approximation (GGA) are used to model the correlation-exchange potential. The calculated equilibrium lattice parameter and the bulk modulus show good accordance with the experimental and previous theoretical reports. The phase transition from the NaCl (B1) structure to the CsCl (B2) structure is found to occur at 131?GPa within GGA and 115?GPa within LDA. The linear pressure coefficients of the different elastic moduli being addressed here are also determined along with the mechanical and dynamical stability criteria which are shown to be satisfied for YN with B1 phase under normal conditions. Besides, the heat capacity and other thermodynamic parameters are examined and discussed versus temperature.     

First-principles study of structural stability, electronic and elastic properties of ZrC compounds

We theoretically study the possible pressure-induced structural phase transition, electronic and elastic properties of ZrC by using first-principles calculations based on density functional theory (DFT), in the presence and absence of spin-orbit coupling (SOC). The calculations indicate that there exists a phase transition from the NaCl-type (B1) structure to CsCl-type (B2) structure at the transition pressure of 313.2 GPa (without SOC) and 303.5 GPa (with SOC). The detailed structural changes during the phase transition were analyzed. The band structure shows that B1-ZrC is metallic. A pseudogap appears around the Fermi level of the total density of states (DOS) of the B1 phase of ZrC, which may contribute to its structural stability.     

Lattice instability and martensitic transformation in LaAg predicted from first-principles theory

The electronic structure, elastic constants and lattice dynamics of the B(2) type intermetallic compound LaAg are studied by means of density functional theory calculations with the generalized gradient approximation for exchange and correlation. The calculated equilibrium properties and elastic constants agree well with available experimental data. From the ratio between the bulk and shear moduli, LaAg is found to be ductile, which is unusual for B(2) type intermetallics. The computed band structure shows a dominant contribution from La 5d states near the Fermi level. The phonon dispersion relations, calculated using density functional perturbation theory, are in good agreement with available inelastic neutron scattering data. Under pressure, the phonon dispersions develop imaginary frequencies, starting at around 2.3 GPa, in good accordance with the martensitic instability observed above 3.4 GPa. By structural optimization the high pressure phase is identified as orthorhombic B(19).     

Behavior of disordered boron carbide under stress

Gibbs free-energy calculations based on density functional theory have been used to determine the possible source of failure of boron carbide just above the Hugoniot elastic limit (HEL). A range of B4C polytypes is found to be stable at room pressure. The energetic barrier for shock amorphization of boron carbide is by far the lowest for the B12(CCC) polytype, requiring only 6 GPa approximately = P(HEL) for collapse under hydrostatic conditions. The results clearly demonstrate that the collapse of the B12(CCC) phase leads to segregation of B12 and amorphous carbon in the form of 2-3 nm bands along the (113) lattice direction, in excellent agreement with recent transmission electron microscopy results.