## 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.

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.

Original language | English |
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Pages (from-to) | 557–558 |

Journal | Proceedings in Applied Mathematics and Mechanics |

Volume | 16 |

Issue number | 1 |

DOIs | |

Publication status | Published - 2016 |

Event | Annual Meeting of the International Association of Applied Mathematics and Mechanics: GAMM 2016 - TU Braunschweig, Braunschweig, Germany Duration: 7 Mar 2016 → 11 Mar 2016 |

## Fields of Expertise

- Advanced Materials Science

## Treatment code (Nähere Zuordnung)

- Basic - Fundamental (Grundlagenforschung)
- Theoretical