Atomic-scale Ab-initio study of the Zr-H system: I. Bulk properties

摘要: Bulk properties of the Zr-H system were studied in framework density functional theory. The local approximation (LDA) is found to be insufficient for a proper description interactions between Zr and H atoms generalized gradient (GGA) required. In α Zr, preferentially occupy tetrahedral (T) sites at low temperatures, can regarded as being independent each other up very short distances, except repulsive dumbbells same interstitial site. electronic states perturbed by presence H, which induces emergence localized states. diffusion occurs along c axis octahedral (O) sites, basal plane alternate jumps into T O sites. γ(ZrH), δ (ZrH1.5) e(ZrH2) hydrides, H-H cannot neglected, nearly equal formation energies these compounds indicate that their relative stabilities probably depend on mechanical thermal contributions free energies, fcc tend adopt planar arrangements compositions close ZrH.  2002 Acta Materialia Inc. Published Elsevier Science Ltd. All rights reserved.