Premium
First‐principles study of structural stability and elastic properties of the ordered Si 0.5 Ge 0.5 alloy under high pressure
Author(s) -
Hao Aimin,
Zhang Lixin,
Gao Zhongming,
Zhu Yan,
Riping Liu
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201000745
Subject(s) - alloy , materials science , stability (learning theory) , structural stability , high pressure , germanium , condensed matter physics , crystallography , engineering physics , silicon , metallurgy , chemistry , physics , computer science , engineering , structural engineering , machine learning
An investigation on electronic and elastic properties of the ordered Si 0.5 Ge 0.5 alloy under high pressure has been conducted using first‐principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure‐induced structure transition of the ordered Si 0.5 Ge 0.5 alloy is from the Fd3m (Si 0.5 Ge 0.5 ‐I) to I41/amd (Si 0.5 Ge 0.5 ‐II) phase. The calculated lattice constants and transition pressures are reported, which are in good agreement with the available experimental results and the previous theoretical data. The elastic constants and anisotropy as a function of pressure are presented.