作者: Berk Onat , Sondan Durukanoğlu
DOI: 10.1088/0953-8984/26/3/035404
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摘要: We have developed a semi-empirical and many-body type model potential using modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The is determined by fitting to experimental first-principles data Cu, Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic diatomic bond lengths energies. generated potentials were tested computing variety of properties pure elements alloy Ni: melting points, mixing enthalpy, specific heat, equilibrium structures, vacancy formation interstitial various diffusion barriers (100) (111) surfaces Cu Ni.