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

• Autorzy: Chelli S. , Touam S. , Hamioud L. , Meradji H. , Ghemid S. , Hassan F. E.

Identyfikatory

DOI

10.1515/msp-2015-0108

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ternary alloys; first principle calculations; elastic constants; thermodynamic properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 4
• Strony: 879--886
• Opis fizyczny: Bibliogr. 44 poz., rys., tab.

Twórcy

autor

Chelli S.

• Laboratoire LPR, D´epartement de Physique, Facult´e des Sciences, Universit´e Badji Mokhtar, Annaba, Algeria

autor

Touam S.

• Laboratoire LPR, D´epartement de Physique, Facult´e des Sciences, Universit´e Badji Mokhtar, Annaba, Algeria

autor

Hamioud L.

• Laboratoire LPR, D´epartement de Physique, Facult´e des Sciences, Universit´e Badji Mokhtar, Annaba, Algeria

autor

Meradji H.

• Laboratoire LPR, D´epartement de Physique, Facult´e des Sciences, Universit´e Badji Mokhtar, Annaba, Algeria

autor

Ghemid S.

• Laboratoire LPR, D´epartement de Physique, Facult´e des Sciences, Universit´e Badji Mokhtar, Annaba, Algeria

autor

Hassan F. E.

• Laboratoire de Physique et d’´electronique (LPE), Facult´e des Sciences, Universit´e Libanaise, El Hadath, Beirut, Lebanon

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