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

Autor:	Chandler A. Becker, Francesca Tavazza, Zachary T. Trautt, Robert A. Buarque de Macedo
Rok vydání:	2013
Předmět:	Set (abstract data type) Molecular dynamics Materials science Force field (physics) Chemistry Mechanical engineering General Materials Science Interatomic potential Molecular simulation Nanotechnology
Zdroj:	Current Opinion in Solid State and Materials Science. 17:277-283
ISSN:	1359-0286
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::663e0438e78c64043184d654f7c7817c https://doi.org/10.1016/j.cossms.2013.10.001 Zobrazit plný text záznamu Full Text from ScienceDirect