Monte Carlo Simulations of Crystal Defects in Open Ensembles
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908765981245440 |
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| author | Walsh, Flynn Sadigh, Babak McKeown, Joseph T. Frolov, Timofey |
| author_facet | Walsh, Flynn Sadigh, Babak McKeown, Joseph T. Frolov, Timofey |
| contents | Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. The method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_12985 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Monte Carlo Simulations of Crystal Defects in Open Ensembles Walsh, Flynn Sadigh, Babak McKeown, Joseph T. Frolov, Timofey Materials Science Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. The method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures. |
| title | Monte Carlo Simulations of Crystal Defects in Open Ensembles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.12985 |