Dissemin is shutting down on January 1st, 2025

Published in

Elsevier, Computational Materials Science, 2(49), p. 372-377

DOI: 10.1016/j.commatsci.2010.05.024

Links

Tools

Export citation

Search in Google Scholar

Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide

Journal article published in 2010 by T. Seddik, R. Khenata, A. Bouhemadou, Ali H. Reshak ORCID, F. Semari, B. Amrani
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

a b s t r a c t The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gra-dient approximation for the exchange–correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S, Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lamé's coefficients are esti-mated in framework of Voigt–Reuss–Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these compounds and still awaits experimental confirmations.