Ab initio study of elastic properties of Ir and Ir3X compounds

  1. Get@NRC: Ab initio study of elastic properties of Ir and Ir3X compounds (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1063/1.1540742
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Journal titleJournal Of Applied Physics
Pages24142417; # of pages: 4
Subjectab 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
AbstractElastic 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.
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AffiliationNational Research Council Canada; NRC Institute for Aerospace Research; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NRC numberSMPL-2002-0201
NPARC number12338908
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Record identifiera358d9a4-13e2-4e9b-a5c7-0094b327a143
Record created2009-09-11
Record modified2016-05-09
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