FIRST PRINCIPLES CALCULATION STUDY OF STRUCTURAL, ELECTRONIC AND MECHANICAL PROPERTIES OF YM2 (M: Cu, Zn) LAVES PHASES

dc.contributor.author	BENABADJI, M.K
dc.contributor.author	FARAOUN, H. I
dc.date.accessioned	2022-05-30T10:32:57Z
dc.date.available	2022-05-30T10:32:57Z
dc.date.issued	2013-12-16
dc.identifier.uri	http://depot.umc.edu.dz/handle/123456789/12763
dc.description.abstract	Structural, electronic and mechanical properties of main YCu2 and YZn2 binary Laves phases with C14, C15, C36 and CeCu2 in Cu-Y-Zn alloy are investigated by firstprinciples calculations. The related total energies versus occupations of nonequivalent lattice sites in all four structural forms were studied. Density functional theory is considered within framework of both pseudo-potentials and plane waves basis using VASP (Vienna ab initio Software Package).The optimized structural parameters were in very good agreement with the experimental values. Formation heat has been computed and showed that the CeCu2- YCu2 and YZn2 Laves phases have the strongest alloying ability, structural stability and elastics properties. Electronic density of states (DOS) and charge density distribution were calculated and discussed in terms of structure stability
dc.language.iso	en
dc.publisher	Université Frères Mentouri - Constantine 1
dc.subject	Ab initio calculations DFT
dc.subject	Laves phases
dc.subject	Intermetallics
dc.subject	Structural and electronic properties
dc.subject	CeCu2 orthorhombic structure
dc.title	FIRST PRINCIPLES CALCULATION STUDY OF STRUCTURAL, ELECTRONIC AND MECHANICAL PROPERTIES OF YM2 (M: Cu, Zn) LAVES PHASES
dc.type	Article