Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1-xS ternary alloys

被引：1
|
作者：
Chelli, S. [1 ]
Touam, S. [1 ]
Hamioud, L. [1 ]
Meradji, H. [1 ]
Ghemid, S. [1 ]
Hassan, F. El Haj [2 ]
机构：
[1] Univ Badji Mokhtar, Fac Sci, Dept Phys, Lab LPR, Annaba, Algeria
[2] Univ Libanaise, Fac Sci, LPE, Beirut, Lebanon
来源：
MATERIALS SCIENCE-POLAND | 2015年 / 33卷 / 04期
关键词：
ternary alloys; first principle calculations; elastic constants; thermodynamic properties; 1ST PRINCIPLES; HIGH-PRESSURE; SRS; PHASE; CAS; 1ST-PRINCIPLE; TRANSITION; CRYSTALS; SRTE; BASE;
D O I：
10.1515/msp-2015-0108
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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, Delta H-m and the calculated phase diagram showed a broad miscibility gap with a critical temperature.
引用
收藏
页码：879 / 886
页数：8
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