| Autor: |
Rogal, Jutta, Schneider, Elia, Tuckerman, Mark E. |
| Rok vydání: |
2019 |
| Předmět: |
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| Zdroj: |
Phys. Rev. Lett. 123, 245701 (2019) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevLett.123.245701 |
| Popis: |
We propose a rigorous construction of a 1D path collective variable to sample structural phase transformations in condensed matter. The path collective variable is defined in a space spanned by global collective variables that serve as classifiers derived from local structural units. A reliable identification of local structural environments is achieved by employing a neural network based classification. The 1D path collective variable is subsequently used together with enhanced sampling techniques to explore the complex migration of a phase boundary during a solid-solid phase transformation in molybdenum. |
| Databáze: |
arXiv |
| Externí odkaz: |
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