Mechanical properties of BBi compound under pressure

Abstract

In several research activities, the ab-initio calculations have become a vital tool for many research scientists (especially the physicists and the chemists). Pseudopotential plane wave method based on density functional perturbation theory within the Teter and Pade exchange-correlation functional form of the local density approximation is applied to study the anisotropy and pressure dependency of the mechanical properties of Boron-bismuth compound. The independent elastic compliance constants, the mechanical behavior, the phase transition, the volume collapse, the Young's modulus and the Poisson's ratio for directions within the important crystallographic planes under pressure are studied. The Debye temperature and the melting point are also predicted.

Bulk modulus of CaO under high pressure up to 65 GPa

“…The Debye temperature θD is an important thermodynamical quantity describing various physical properties of solids that are related to lattice vibrations [6,8,26]. Debye temperature θD represents highest mode of vibration of the crystal, during phonon vibrations [27], it is usually calculated from the elastic constants Cij [28][29][30][31][32]. To estimate the Debye temperature θD of cubic rock-salt CaO compound, we use the experiential structural parameters and elastic constants measured at normal conditions [3].…”

Elastic constants and optical phonon frequencies of BX (X= P, As, and Sb) semiconductors: Semi-empirical prediction

“…Cp > 0), the material is expected to be ductile in nature, and in another case, i.e. if Cp < 0, the material is expected to be brittle [17]. For BP, BAs and BSb compounds, our calculated values of Cp are: -59.70,-35.34, and -5.48, respectively.…”

Elastic wave speeds, Debye temperature and microhardness of YX3 (X = In, Sn, Tl and Pb) intermetallic compounds

“…The Debye temperature θD of crystal represents the highest mode of vibration, during phonon vibrations [12], θD is an important thermodynamical quantity, which describe various physical properties of solid that are related to lattice vibrations [13], [14]. The Debye temperature θD is usually calculated from the high capacity or from the elastic constants measurement [15][16][17]. Within the isotropic continuum approximation, the average sound velocity vm and the Debye temperature θD are related by [18]:…”