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An optimized interatomic potential for Cu–Ni alloys with the embedded-atom method

Onat, Berk and Durukanoğlu Feyiz, Sondan (2013) An optimized interatomic potential for Cu–Ni alloys with the embedded-atom method. Journal of Physics: Condensed Matter, 26 (3). ISSN 0953-8984 (Print) 1361-648X (Online)

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Official URL: http://dx.doi.org/10.1088/0953-8984/26/3/035404

Abstract

We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni.

Item Type:Article
Additional Information:Article number: 035404
Uncontrolled Keywords:interatomic potential, first-principle calculations, Cu, Ni, Cu–Ni alloys
Subjects:Q Science > QC Physics > QC176-176.9 Solids. Solid state physics
ID Code:23147
Deposited By:Sondan Durukanoğlu Feyiz
Deposited On:17 Jan 2014 16:09
Last Modified:17 Jan 2014 16:09

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