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

作者：Onat Berk^*; Durukanoglu Sondan

来源：Journal of Physics: Condensed Matter , 2014, 26(3): 035404.

DOI：10.1088/0953-8984/26/3/035404

• interatomic potential
• first-principle calculations
• Cu
• Ni
• Cu-Ni alloys

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.

• 出版日期2014-1-22