Elastic Constants and Related Properties of Compressed Rocksalt CuX (X =Cl, Br): Ab Initio Study

2018 ◽  
Vol 73 (8) ◽  
pp. 767-773 ◽  
Author(s):  
Nadhira Bioud ◽  
Xiao-Wei Sun ◽  
Nadir Bouarissa ◽  
Salah Daoud
Keyword(s):  
Bulk Modulus ◽  
Debye Temperature ◽  
Elastic Constants ◽  
First Principles ◽  
Pressure Range ◽  
Structural Parameters ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Wave Velocities ◽  
Longitudinal Sound Velocity

AbstractFirst-principles calculations are performed to study the structural and elastic properties, sound velocities, and Debye temperature of rocksalt-structured copper monochloride (CuCl) and copper monobromide (CuBr). The structural parameters, elastic constants, longitudinal, transverse, and average elastic wave velocities, and the Debye temperature in the pressure range 10–20 GPa are successfully predicted and analysed. The variation of the elastic constants and bulk modulus as a function of pressure is found to be non-linear for CuCl and almost linear for CuBr. Based on the obtained values of the elastic constants, the bulk modulus, the isotropic shear modulus, Young’s modulus, Poisson’s ratio, and Pugh’s ratio of the aggregate materials are also investigated. The analysis of Poisson’s and Pugh’s ratios shows that these materials become ductile for pressures in the range 10–20 GPa. The evolution of the longitudinal sound velocity under pressure indicates the hardening of the corresponding phonons in both materials.

First-Principles Calculations of Elastic Properties of HoBi and ErBi

2013 ◽  
Vol 664 ◽  
pp. 672-676
Author(s):  
De Ming Han ◽  
Gang Zhang ◽  
Li Hui Zhao
Keyword(s):  
Shear Modulus ◽  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Lattice Constant ◽  
Elastic Constants ◽  
First Principles ◽  
Energy Band ◽  
First Principles Calculations ◽  
Future Work

We present first-principles investigations on the elastic properties of XBi (X=Ho, Er) compounds. Basic physical properties, such as lattice constant, elastic constants (Cij), isotropic shear modulus (G), bulk modulus (B), Young’s modulus (Y), Poisson’s ratio (υ), and Anisotropy factor (A) are calculated. The calculated energy band structures show that the two compounds possess semi-metallic character. We hope that these results would be useful for future work on two compounds.

First-principles study of structural, elastic and thermodynamic properties of AuIn2

2015 ◽  
Vol 29 (34) ◽  
pp. 1550222 ◽  
Author(s):  
Hai Ying Wu ◽  
Ya Hong Chen ◽  
Chen Rong Deng ◽  
Peng Fei Yin ◽  
Hong Cao
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Pressure Effect ◽  
Structural Parameters ◽  
Text Structure ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Theoretical Results

The structural, elastic and thermodynamic properties of [Formula: see text] in the [Formula: see text] structure under pressure have been investigated using ab initio plane wave pseudopotential method within the generalized gradient approximation. The calculated structural parameters and equation of state are in excellent agreement with the available experimental and theoretical results. The elastic constants of [Formula: see text] at ambient condition are calculated, and the bulk modulus obtained from these calculated elastic constants agrees well with the experimental data. The pressure dependence of the elastic constants, bulk modulus, shear modulus and Young’s modulus has also been investigated. The Debye temperature presents a slight increase with pressure. [Formula: see text] exhibits ductibility and low hardness characteristics, the ductibility increases while the hardness decreases with the increasing of pressure. The pressure effect on the heat capacity and thermal expansion coefficient for [Formula: see text] is much larger.

First Principles Calculations of Phase Stabilities of YNi2 and YMgNi4

2010 ◽  
Vol 152-153 ◽  
pp. 1632-1635 ◽  
Author(s):  
Jian Gang Niu ◽  
Hai En Xiang ◽  
Xiao Ping Dong ◽  
Li Guan ◽  
Fei Xie
Keyword(s):  
Melting Point ◽  
Stress Relaxation ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
First Principles Calculations ◽  
Relative Stabilities ◽  
Ionic Contribution

First-principles calculations were performed to study the relative stabilities of YNi2 and YMgNi4.The calculated results show that YMgNi4 has the higher stability than YNi2, duing to stress relaxation and ionic contribution. The preferential stability of YMgNi4 has been confirmed by calculating elastic constants and melting points.The calculated results show that YMgNi4 has the larger bulk modulus and melting point than YNi2.

First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride

2009 ◽  
Vol 79-82 ◽  
pp. 1337-1340 ◽  
Author(s):  
Liu Xiao ◽  
Wen Jun He ◽  
Yan Sheng Yin
Keyword(s):  
Boron Nitride ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Applied Pressure ◽  
Axial Ratio ◽  
First Principles Calculations ◽  
Calculation Results ◽  
Good Agreement

The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN) are calculated by using a first-principles pseudopotential method. The calculation results are in good agreement with the experimental and theoretical values. It is found that the most stable structure of h-BN corresponds to the axial ratio c/a of about 2.652.

First-Principles Study of Structural and Thermal of α-Ni4N

2015 ◽  
Vol 817 ◽  
pp. 719-724 ◽  
Author(s):  
Hai Jun Hou ◽  
Hua Jun Zhu ◽  
Xiao Liang ◽  
Lin Hua Xie
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Debye Method ◽  
Good Agreement

This paper reports a study on the structure and elastic properties of cubic α-Ni4N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Grüneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.

scholarly journals First-Principles Calculations on Structural Property and Anisotropic Elasticity of γ1-Ti4Nb3Al9 under Pressure

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2025
Author(s):  
Xianshi Zeng ◽  
Rufang Peng ◽  
Yanlin Yu ◽  
Zuofu Hu ◽  
Yufeng Wen ◽  
...  
Keyword(s):  
Debye Temperature ◽  
Structural Property ◽  
Elastic Constants ◽  
First Principles ◽  
Elastic Moduli ◽  
Elastic Stability ◽  
Anisotropic Elasticity ◽  
First Principles Calculations ◽  
Isotropic Pressure ◽  
Good Agreement

The effect of pressure on the structural property and anisotropic elasticity of γ 1 -Ti 4 Nb 3 Al 9 phase has been investigated in this paper by using first-principles calculations. The obtained bulk properties at zero pressure are in good agreement with the previous data. The structural property and elastic constants under pressures up to 40 GPa have been obtained. According to the elastic stability conditions under isotropic pressure, the phase is found to be mechanically stable under pressures up to 37.3 GPa. From the obtained elastic constants, the elastic moduli, anisotropic factors and acoustic velocities under different pressures have also been obtained successfully together with minimum thermal conductivities and Debye temperature. It is shown that the ductility of the phase is improved and its anisotropy and Debye temperature are enhanced with increasing the pressure.

Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide

2016 ◽  
Vol 71 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Qun Wei ◽  
Haiyan Yan ◽  
Xuanmin Zhu ◽  
Zhengzhe Lin ◽  
Ronghui Yao
Keyword(s):  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Pressure Range ◽  
Debye Model ◽  
First Principles Calculations ◽  
Density Of State ◽  
Theoretical Investigations ◽  
Temperature And Pressure

AbstractStructural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

First-Principles Study of the Mechanical Properties of ScAl Microalloyed by 4d-Transition Metals

2014 ◽  
Vol 852 ◽  
pp. 198-202
Author(s):  
Shuo Huang ◽  
Chuan Hui Zhang ◽  
Rui Zi Li ◽  
Jing Sun ◽  
Jiang Shen
Keyword(s):  
Mechanical Properties ◽  
Transition Metals ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
First Principles Calculations ◽  
Cauchy Pressure ◽  
Theoretical Results ◽  
Elastic Coefficients

The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulusB, shear modulusG, Youngs modulusY, Pugh ratioB/Gand Cauchy pressure (C12-C44) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

2018 ◽  
Vol 32 (10) ◽  
pp. 1850121 ◽  
Author(s):  
Md. Lokman Ali ◽  
Md. Zahidur Rahaman
Keyword(s):  
Optical Properties ◽  
Debye Temperature ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Dielectric Material ◽  
Structural Parameters ◽  
External Pressure ◽  
First Principles Calculation ◽  
Optical Functions

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio [Formula: see text] are calculated by using the Voigt–Reuss–Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Comparative study of 9R and 12R hexagonal diamond by first-principles calculations

2018 ◽  
Vol 32 (20) ◽  
pp. 1850211
Author(s):  
Qian Wang ◽  
Quan Zhang
Keyword(s):  
Mechanical Properties ◽  
Elastic Modulus ◽  
Comparative Study ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculations ◽  
Ideal Strength ◽  
Superhard Materials

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

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