A comparison of the molecular dynamic method and energy minimization methods for modeling the structure of amorphous metals

Autor:	Marcia H. Grabow, Hans C. Andersen
Rok vydání:	1985
Předmět:	Molecular dynamics Amorphous metal Chemistry Theoretical methods Materials Chemistry Ceramics and Composites Structure (category theory) Relaxation (iterative method) Statistical physics Atomic physics Condensed Matter Physics Energy minimization Electronic Optical and Magnetic Materials
Zdroj:	Journal of Non-Crystalline Solids. 75:225-236
ISSN:	0022-3093
DOI:	10.1016/0022-3093(85)90225-x
Popis:	We have used the molecular dynamics computer simulation method to generate model structures of amorphous metal alloys and have compared the results with those obtained by two other theoretical methods: the energy minimization of dense random clusters of atoms and the energy minimization of dense random periodic structures. The energy minimization of dense random clusters can give structures very different from those of the other two methods even when exactly the same interatomic potentials are used in the calculations, and we give reasons for not trusting this method to generate structures to be compared with experiment. The molecular dynamics method is the only one of the three methods that provides a valid technique for studying both the structure of amorphous metals and structural relaxation these materials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7fb4f6b636f98d7349dbb53685326309 https://doi.org/10.1016/0022-3093(85)90225-x Zobrazit plný text záznamu