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Ab initio study of elastic properties of Ir and Ir3X compounds

Par Conseil national de recherches du Canada

DOITrouver le DOI : https://doi.org/10.1063/1.1540742
AuteurRechercher : 1; Rechercher : 1; Rechercher : 2
Affiliation
  1. Conseil national de recherches du Canada. Institut de recherche aérospatiale du CNRC
  2. Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
FormatTexte, Article
Sujetab initio calculations; density functional theory; ductile-brittle transition; elastic constants; hafnium alloys; iridium; iridium alloys; niobium alloys; Poisson ratio; shear modulus; tantalum alloys; titanium alloys; total energy; vanadium alloys; Young's modulus; zirconium alloys
Résumé
Elastic constants and moduli of face-centered cubic Ir and its L12 intermetallic compounds Ir3X (X = Ti, Ta, Nb, Zr, Hf, V) have been determined using ab initio density functional theory calculations within the generalized gradient approximation. With the tetragonal, trigonal, and isotropical lattice distortions, elastic constants C11, C12, C44, and bulk modulus B are derived from the second derivative of the total energy as a function of volume. The calculated Young's modulus E, shear modulus G, Poisson's ratio nu, and the ratio RG/B of G over B are then used to examine mechanical properties of Ir and Ir3X compounds. By analyzing RG/B and Cauchy pressure C12–C44, the brittle-ductile behavior of the materials is assessed. Based on the modulus difference DeltaG between the gamma matrix (Ir) and gamma[prime] precipitates (Ir3X), the gamma[prime] strengthening effect in the gamma matrix is studied.
Date de publication
Dans
  • Journal Of Applied Physics 93, nº 5 (1 mars 2003) : 2414–2417.
Langueanglais
Numéro du CNRCSMPL-2002-0201
Numéro NPARC12338908
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Identificateur de l’enregistrementa358d9a4-13e2-4e9b-a5c7-0094b327a143
Enregistrement créé2009-09-11
Enregistrement modifié2020-04-02
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