Comment on the paper “Experimental determination of phase equilibrium in the Fe–Co–Sb ternary system” by Pongsaton Amornpitoksuk, Hongxiao Li, Jean-Claude Tedenac, Suzana G

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• 作者：Herbert Ipser ; Klaus W. Richter
• 关键词：A. Magnetic intermetallics ; B. Elastic properties ; E. Ab initio calculations
• 刊名：Intermetallics
• 出版年：2008
• 出版时间：January 2008
• 年：2008
• 卷：16
• 期：1
• 页码：119-120
• 全文大小：82 K

文摘

A first-principles study of the elastic constants of ordered Fe–Pt alloys (cubic Fe₃Pt, tetragonal FePt and cubic FePt₃) as well as bcc Fe, fcc Pt and fcc Pd as reference materials was carried out. The calculations were performed within the density functional theory in the generalized gradient approximation (GGA) using the projector augmented-wave (PAW) method. Using Reuss–Voigt–Hill (RVH) averages, the isotropic shear modulus (G_RVH), Poisson's ratio (ν) and Young's modulus (E) of the corresponding polycrystalline materials were estimated from the calculated single-crystal elastic constants. A non-linear compositional dependence for c′ and c₄₄ as well as G_RVH and E is observed as a function of the Pt concentration.