Ab initio phase diagram and nucleation of gallium
Exploring nucleation processes of gallium by molecular simulation is extremely challenging due to its structural complexity. Here the authors demonstrate a neural network potential trained on a multithermal–multibaric DFT data for the study of the phase diagram of gallium in a wide temperature and p...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2020-05-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-020-16372-9 |