Moment tensor Potentials as a Promising Tool to Study Diffusion Processes
Abstract
A recently proposed class of machine-learning interatomic potentials --- Moment tensor potentials (MTPs) --- is investigated in this work. MTPs are able to actively select configurations and parametrize the potential on-the-fly. It is shown that MTPs accurately reproduce energies, forces and stresses calculated ab initio. As a more comprehensive test, MTPs are employed to calculate vacancy diffusion rates in Al, Mo and Si. We demonstrate that the results are in a good agreement with ab initio data for the materials considered.
- Publication:
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arXiv e-prints
- Pub Date:
- December 2018
- DOI:
- 10.48550/arXiv.1812.02946
- arXiv:
- arXiv:1812.02946
- Bibcode:
- 2018arXiv181202946N
- Keywords:
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- Physics - Computational Physics
- E-Print:
- 28 pages, 9 figures, 1 table, 42 references