Journal Articles Physical Review B Year : 2020

Tight-binding modeling of interstitial ordering processes in metals: Application to zirconium hydrides

Abstract

We present here a theoretical study of ordering processes in metal-hydrogen compounds based on a generalized perturbation method and on tight-binding coherent potential approximation. This approach is illustrated for zirconium hydrides, in which case we demonstrate that a cluster expansion of the ordering energy can be limited to effective pair interactions, the leading one being between hydrogen atoms in third-neighbor positions. These results are quantitatively confirmed by comparison to density functional theory calculations and qualitatively interpreted through orbital symmetry analysis. The method is then applied first to draw a preliminary Zr-H phase diagram and then to characterize the effect of lattice deformation on the ordering processes in zirconium hydrides.
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Dates and versions

hal-03038040 , version 1 (03-12-2020)

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Paul Eyméoud, Fabienne Ribeiro, Azzam Charaf-Eddin, Rémy Besson, Guy Treglia. Tight-binding modeling of interstitial ordering processes in metals: Application to zirconium hydrides. Physical Review B, 2020, 101 (22), ⟨10.1103/PhysRevB.101.224106⟩. ⟨hal-03038040⟩
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