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

Article

关键词: GENERALIZED PERTURBATION-THEORY;    INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AB-INITIO;    ELECTRONIC-STRUCTURE;    ZIRCALOY-4 PLATE;    H-ZR;    TRANSITION;    ALLOYS;    EMBRITTLEMENT;   

DOI  :  10.1103/PhysRevB.101.224106

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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