Abstract
Many processes in materials, such as plastic deformation, fracture, diffusion and phase transformations, involve large ensembles of atoms and/or require statistical averaging over many atomic events. Computer modeling of such processes is made possible by the use of semi-empirical interatomic potentials allowing fast calculations of the total energy and classical interatomic forces. Due to their computational efficiency, interatomic potentials give access to systems containing millions of atoms and enable molecular dynamics simulations for tens or even hundreds of nanoseconds. State-ofthe-art potentials capture the most essential features of interatomic bonding, reaching the golden compromise between computational speeds and accuracy of modeling. This article reviews interatomic potentials for metals and metallic alloys. The basic concepts used in this area are introduced, the methodology commonly applied to generate atomistic potentials is outlined, and capabilities as well as limitations of atomistic potentials are discussed. Expressions for basic physical properties within the embedded-atom formalism are provided in a form convenient for computer coding. Recent trends in this field and possible future developments are also discussed.
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Mishin, Y. (2005). Interatomic Potentials for Metals. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_23
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DOI: https://doi.org/10.1007/978-1-4020-3286-8_23
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