Ab initio study of elastic properties of Ir and Ir3X compounds

• Published in: Journal of applied physics 2003-03, Vol.93 (5), p.2414-2417
• Main Authors: Chen, Kuiying, Zhao, L. R., Tse, John S.
• Format: Article
• Language: English
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.1540742

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 ν, 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 ΔG between the γ matrix (Ir) and γ′ precipitates (Ir3X), the γ′ strengthening effect in the γ matrix is studied.