Density functional study on the stability and mechanical

Density functional study on the stability and mechanical properties of PbS1-xSex ternary
alloys
S. Labidi1, J. Zeroual1, K. Klaa1, M. Boudjendlia1, M. Labidi1,2 and R. Bensalem1
1
Laboratoire des Nanomatériaux, Corrosion et Traitements de Surfaces, Département de
Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algerie
2
Ecole Préparatoire aux Sciences et Techniques, Annaba, Algerie
E-mail : [email protected]
Abstract:
We have investigated the structural, mechanical and thermodynamic behavior of the rocksalt
PbS and PbSe compounds and their ternary alloys PbS1-xSex by means of first principles
calculations using the full-potential augmented plane wave (FP-LAPW) method within the
generalized gradient approximation (GGA). Ground state properties such as the lattice
parameters a, bulk modulus B, and the elastic parameters (C11, C12, and C44), have been
directly calculated and compared to previous experimental and theoretical results when
available. The thermodynamic stability of this alloy was investigated by calculating the excess
enthalpy of mixing ∆H m as well as the phase diagram.