Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Abstract Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which are crucial for predicting the lattice thermal cond...
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Autores principales: | , , , , |
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Formato: | article |
Lenguaje: | EN |
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Nature Portfolio
2021
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Materias: | |
Acceso en línea: | https://doaj.org/article/2ac9cc793fcf4d22b621028123daf930 |
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