Open AccessAb-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys
Author(s) -
Chelli Sai Manohar,
S. Touam,
L. Hamioud,
H. Meradji,
S. Ghémid,
F. El Haj Hassan
Publication year - 2015
Publication title -
materials science poland
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 32
eISSN - 2083-1331
pISSN - 2083-134X
DOI - 10.1515/msp-2015-0108
Subject(s) - bulk modulus , materials science , lattice constant , thermodynamics , enthalpy of mixing , ternary operation , phase diagram , enthalpy , elastic modulus , condensed matter physics , spinodal decomposition , ab initio , phase (matter) , chemistry , diffraction , physics , computer science , optics , organic chemistry , programming language
The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD) was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature