Application of the string method to compute minimum energy paths for a chain of bi-stable elements using the finite element method and molecular dynamics

Publikation: Beitrag in einer FachzeitschriftArtikel

Abstract

Activated processes are frequently found in solid state mechanics. The energy landscape of such processes show a non-convex behaviour, and therefore the computation of energy barriers between two stable minima is of importance. Such barriers are revealed by computing minimum energy paths. The string method is a simple and efficient algorithm to move curves over an energy landscape and to identify minimum energy paths.

A hierarchical two-scale model recently introduced to the literature (molecular dynamics coupled with the finite element method) is used in this paper to investigate the string method in a model phase transition in a copper single crystal. To do so, bi-stable elements are constructed and the energetic behaviour of a two-elements chain is investigated. We identify successfully the minimum energy path between two local stable minima of the chain and demonstrate thereby the performance of the string method applied to a complex multiscale model.
Originalspracheenglisch
Seiten (von - bis)557–558
FachzeitschriftProceedings in Applied Mathematics and Mechanics
Jahrgang16
Ausgabenummer1
DOIs
PublikationsstatusVeröffentlicht - 2016
Veranstaltung2016 Joint Annual Meeting of GAMM and DMV - Braunschweig
Dauer: 7 März 201611 März 2016

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical

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