Interatomic Potential Development for the Fe–Ni System and Evaluation of the Elastic Properties of an Iron–Nickel Alloy

• Published in: Inorganic materials Vol. 58; no. 10; pp. 1028 - 1032
• Main Authors: Semenov, M. Yu, Korolev, I. P., Pancho-Ramirez, W. A.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.10.2022; Springer Nature B.V
• Subjects: Bulk modulus; Chemistry; Chemistry and Materials Science; Elastic properties; Empirical analysis; Ferrous alloys; Gruneisen parameter; Industrial Chemistry/Chemical Engineering; Inorganic Chemistry; Iron; Materials Science; Nickel; Nucleation; Shear modulus; Sublimation; nickel; iron; Morse potential; modulus of elasticity; Grüneisen parameter; interatomic potential

— We have developed Morse-type pair interatomic potentials for γ-Fe and Ni and an asymmetric pair interaction potential for Fe and Ni atoms using Grüneisen parameters and sublimation energies calibrated for the first time with the use of empirical temperature dependences of the shear modulus. The pa...