Sciences & Technologie
Volume 1, Numéro 2, Pages 21-25
2016-12-31
First Principles Calculations For Structural And Mechanical Properties Of Polar Intermetallics Type Laves Phases Ym2 (m: Ni, Cu And Zn)
Authors : Benabadji M K . Faraoun H I .
Abstract
Polar intermetallics type Laves phases play in recent years a very important role in the field of metallurgy, and subject to a large number of works related among other things to their crystal chemistry and stability of their structures. In this paper we used a simulation study and ab initio based on the DFT, to examine the structural stability and to appreciate the mechanical properties of these compounds YM2 (M: Cu, Zn, Ni).
Keywords
Ab initio methods, Intermetallics, Laves phases, Structural and mechanical properties, Theory of Functional Density DFT
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