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.

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.

CASTEP Calculation of Surface Energy of α-Al2O3

2012 ◽  
Vol 512-515 ◽  
pp. 490-493 ◽  
Author(s):  
Yan Yuan Liang ◽  
Da Ming Chen ◽  
Jiang Feng Tong
Keyword(s):  
First Principles ◽  
Growth Habit ◽  
First Principles Calculations ◽  
Crystal Face ◽  
Exchange Correlation ◽  
Calculation Results ◽  
The Face ◽  
Α Al2o3 ◽  
Materials Studio ◽  
Good Agreement

First principles calculations were run on bulk and the （110）（001）（012）（113） surfaces of α-Al2O3 in order to examine the growth habit of α-Al2O3 crystals.The Materials Studio package was used, specifically the program CASTEP, utilizing Perdew Burke Ernzerh of exchange-correlation pseudo-potentials. The calculation results shows that the ranking of the face energy on different crystal face are E(001)‹ E(113) ‹ E(012) ‹E(110) which is in good agreement with experiment phenomenon observed that the ranking of the growth rates of different crystal faces are V(001) ‹ V(113) ‹ V(012) ‹ V(110).

scholarly journals Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations

2021 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Vibrational Frequencies ◽  
First Principles Calculations ◽  
Defect Type

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO2 hydrogenation. Vibrational frequencies of CO and CO2 are proposed as identifiers of defect type.

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.

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.

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.

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