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: Carla Verdi, Ferenc Karsai, Peitao Liu, Ryosuke Jinnouchi, Georg Kresse
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/2ac9cc793fcf4d22b621028123daf930
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