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...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2021
|
| Subjects: | |
| Online Access: | https://doaj.org/article/2ac9cc793fcf4d22b621028123daf930 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|