Theoretical Investigations of Some Physical Properties of HgX (X = S, Se and Te) Semiconducting Compounds

2016 ◽  
Vol 1141 ◽  
pp. 153-155 ◽  
Author(s):  
A.R. Jivani ◽  
J.K. Baria ◽  
Paresh S. Vyas ◽  
Ashvin R. Jani
Keyword(s):  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Correlation Effect ◽  
Model Potential ◽  
Correction Function ◽  
Perturbation Scheme ◽  
Pressure Derivative ◽  
Semiconducting Compounds ◽  
Theoretical Results

In the present work, we have investigated total energy, bulk modulus, elastic constants, pressure derivatives of elastic constants and pressure derivative of bulk modulus of HgX (X=S, Se and Te) semiconducting compounds using higher-order perturbation scheme with the application of our own proposed model potential. To consider exchange and correlation effect to the dielectric function, the local-field correction function proposed by Farid et al is employed in the present study. In most of the cases the experimental and other theoretical results of the aforesaid physical properties of the HgX are not available in the literature and hence this study provides a better set of theoretical results of the physical properties of the materials for future comparison either with theoretical or experimental results.

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.

Lattice dynamical and elastic properties of BaFX (X = Cl, Br and I): Matlockite structure compounds

2019 ◽  
Vol 33 (20) ◽  
pp. 1950221 ◽  
Author(s):  
A. K. Kushwaha ◽  
S. Akbudak ◽  
A. C. Yadav ◽  
Ş. Uğur ◽  
G. Uğur
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
Elastic Constants ◽  
Phonon Mode ◽  
Young's Modulus ◽  
Nearest Neighbors ◽  
Crystallographic Direction ◽  
Theoretical Results ◽  
Rigid Ion Model

In this study, an eleven-parameter rigid-ion model (RIM) is proposed for BaFX (X = Cl, Br and I) matlockite structure compounds. The interatomic interactions up to fourth nearest neighbors for the studied compounds are calculated. The zone-center raman and infrared phonon mode frequencies, elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s coefficient, Debye temperature and sound velocity along [100], [110] and [001] directions have been calculated. It is observed that the studied BaFCl, BaFBr and BaFI compounds are stiffer in [100] direction than [001] crystallographic direction and the bulk modulus, shear modulus and Young’s modulus of the studied compounds decrease in the order of BaFCl [Formula: see text] BaFBr [Formula: see text] BaFI. The obtained results are compared with the theoretical and experimental results. It is observed that the obtained results agree very well with the experimental and theoretical results available in the literature.

Computational investigations of mechanical and vibrational properties of quaternary semiconductor alloys MgxZn1-xSySe1-y

2015 ◽  
Vol 29 (19) ◽  
pp. 1550132 ◽  
Author(s):  
A. R. Jivani ◽  
A. R. Jani
Keyword(s):  
Physical Properties ◽  
Elastic Constants ◽  
Theoretical Work ◽  
Ternary Alloys ◽  
Semiconductor Alloys ◽  
Quaternary Alloys ◽  
Pressure Derivative ◽  
Wave Velocities ◽  
First Time ◽  
Physical Quantities

Physical properties like elastic constants, pressure derivative of bulk modulus, pressure derivative of elastic constants and acoustic wave velocities in different directions for Mg x Zn 1-x S , Mg x Zn 1-x Se and ZnS y Se 1-y semiconductor ternary alloys and Mg x Zn 1-x S y Se 1-y quaternary alloys with different concentrations of x and y are studied using our previously proposed potential based on the pseudopotential formalism. It is noticed from the present study that the physical properties under investigations depend on concentrations x and y of constitute compounds. The present results of various physical quantities of compounds presented here are compared with the available experimental data and other theoretical estimations and showed roughly reasonable agreement. The numerical values of same quantities for ternary alloys and MgZnSSe quaternary alloys were reported first time and hence such results may be useful for comparison purpose in future with either the experimental or the theoretical work.

Elastic Constants, Equation of State and Mechanical Relaxations of some Metallic Glasses at High Pressure

2012 ◽  
Vol 706-709 ◽  
pp. 1305-1310
Author(s):  
Masaru Aniya
Keyword(s):  
Equation Of State ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Metallic Glasses ◽  
High Pressures ◽  
Present Report ◽  
Bulk Metallic Glasses ◽  
Pressure Derivative ◽  
Simple Method ◽  
Murnaghan Equation

One of the fundamental physical quantities necessary to describe the mechanical properties of the materials is the bulk modulus. In the present report, a simple method to estimate the values of the bulk modulus and its pressure derivative of metallic glasses is presented. The method which is based on a jellium model of metals provides a good agreement with measured data. The estimated values of the elastic constants have been used to determine the equation of state of bulk metallic glasses. It is found that the usual Murnaghan equation of state deviates considerably from the experimental results at high pressures. The deviation has been interpreted to arise from the structural relaxations. The effect of pressure on the fragility of bulk metallic glasses is discussed briefly.

Concentration Dependent Physical Properties of SiSn Solid Solution

2013 ◽  
Vol 665 ◽  
pp. 150-153 ◽  
Author(s):  
A.R. Jivani ◽  
Ashvin R. Jani
Keyword(s):  
Solid Solution ◽  
Elastic Constants ◽  
Theoretical Study ◽  
Correction Function ◽  
Energy Band Gap ◽  
Pressure Derivative ◽  
Local Field Correction ◽  
Constituent Element ◽  
Pressure Equilibrium ◽  
Physical Quantities

In the present investigation, we report theoretical study of total energy, energy band gap in X-direction, bulk modulus, elastic constants and pressure derivative of elastic constants of Si1-xSnxsolid solution using higher-order perturbation theory along with application of our proposed potential, where x is concentration of Sn. The parameter of our potential is determined using zero-pressure equilibrium condition. In the present calculations, The local-field correction function can be employed to consider exchange and correlation effects. The present study showed that the physical quantities under investigation varied with the concentration of the constituent element.

ELASTIC PROPERTIES OF GROUP IV SEMICONDUCTORS BY PSEUDOPOTENTIAL APPROACH

2011 ◽  
Vol 25 (27) ◽  
pp. 3569-3581 ◽  
Author(s):  
A. R. JIVANI ◽  
A. R. JANI
Keyword(s):  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Local Field ◽  
Group Iv ◽  
Deformation Method ◽  
Group Iv Semiconductors ◽  
Local Field Correction ◽  
Pseudopotential Approach ◽  
Derivatives Of

The higher-order perturbation theory based on pseudopotential approach is used to investigate few elastic and vibrational properties of Group IV semiconductors. The homogeneous deformation method is used to calculate elastic constants. To consider electron-ion interactions, our own proposed potential is employed to investigate such properties of Si , Ge and α- Sn . The potential contains only single parameter and its value is determined by fitting experimental value of bulk modulus. The calculated physical properties like elastic constants, pressure derivatives of the bulk modulus, pressure derivatives of elastic constants, Young's modulus and Poisson's ratio etc., of Si , Ge and α- Sn are in good agreement with available experimental and other available theoretical results. The deviation of the present calculations using our potential with respect to experimental data is found to be less than 10% in most of the calculated physical properties. To consider the exchange and correlation effect, five different local-field correction functions are incorporated in the present investigations. From the present study, it can be observed that incorporation of local-field correction and the covalent-correction term are important in such type of investigations.

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.

scholarly journals Generalization of intrinsic ductile-to-brittle criteria by Pugh and Pettifor for materials with a cubic crystal structure

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
O. N. Senkov ◽  
D. B. Miracle
Keyword(s):  
Crystal Structure ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Single Crystal ◽  
Elastic Constants ◽  
Mechanical Analysis ◽  
Quantum Mechanical ◽  
Modulus Ratio ◽  
Cubic Crystal ◽  
The Difference

AbstractTwo classical criteria, by Pugh and Pettifor, have been widely used by metallurgists to predict whether a material will be brittle or ductile. A phenomenological correlation by Pugh between metal brittleness and its shear modulus to bulk modulus ratio was established more than 60 years ago. Nearly four decades later Pettifor conducted a quantum mechanical analysis of bond hybridization in a series of intermetallics and derived a separate ductility criterion based on the difference between two single-crystal elastic constants, C12–C44. In this paper, we discover the link between these two criteria and show that they are identical for materials with cubic crystal structures.

Sign in / Sign up

Export Citation Format

Share Document