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

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.

参考文章(72)
R.W. Siegel, Vacancy concentrations in metals Journal of Nuclear Materials. pp. 117- 146 ,(1978) , 10.1016/0022-3115(78)90240-4
F.A. Reuse, S.N. Khanna, Geometry, electronic structure, and magnetism of small Nin (n = 2–6, 8, 13) clusters Chemical Physics Letters. ,vol. 234, pp. 77- 81 ,(1995) , 10.1016/0009-2614(95)00012-S
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Jonathan A Zimmerman, Huajian Gao, Farid F Abraham, Generalized stacking fault energies for embedded atom FCC metals Modelling and Simulation in Materials Science and Engineering. ,vol. 8, pp. 103- 115 ,(2000) , 10.1088/0965-0393/8/2/302
Joe Ho, Mark L. Polak, Kent M. Ervin, W. C. Lineberger, Photoelectron spectroscopy of nickel group dimers: Ni−2, Pd−2, and Pt−2 The Journal of Chemical Physics. ,vol. 99, pp. 8542- 8551 ,(1993) , 10.1063/1.465577
S. P. Chen, A. F. Voter, D. J. Srolovitz, Atomistic simulations of surface relaxations in Ni, Al, and their ordered alloys MRS Proceedings. ,vol. 82, ,(1986) , 10.1557/PROC-82-515
Wolfram Wycisk, Monika Feller-Kniepmeier, Quenching experiments in high purity Ni Journal of Nuclear Materials. ,vol. 69-70, pp. 616- 619 ,(1978) , 10.1016/0022-3115(78)90293-3
C. B. Carter, I. L. F. Ray, On the stacking-fault energies of copper alloys Philosophical Magazine. ,vol. 35, pp. 189- 200 ,(1977) , 10.1080/14786437708235982