Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

CA Becker and F Tavazza and ZT Trautt and RAB de Macedo, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 277-283 (2013).

DOI: 10.1016/j.cossms.2013.10.001

Atomistic simulations are increasingly important in scientific and engineering applications. However, the chosen force field affects the simulation results, sometimes significantly. In this paper, we give some examples of this dependence and outline a set of considerations in the use of force fields, also known as interatomic potentials. It is hoped that this will help users and the wider simulation community better judge the force fields themselves and results derived from their use. Published by Elsevier Ltd.

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