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

Wu, Hai Ying; Chen, Ya Hong; Deng, Chen Rong; Yin, Peng Fei; Cao, Hong

The structural, elastic and thermodynamic properties of in the 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 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. 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 is much larger.

ELASTIC waves; ELECTRONIC structure; APPROXIMATION theory; EQUATIONS of state; THERMODYNAMICS

Modern Physics Letters B, 2015, Vol 29, Issue 34, p-1

0217-9849

Academic Journal

10.1142/S021798491550222X