High-Temperature Thermodynamics Modeling of Graphite
We present high-temperature thermodynamic properties for graphite from first-principles anharmonic theory. The ab initio electronic structure is obtained from density-functional theory coupled to a lattice dynamics method that is used to model anharmonic lattice vibrations. This combined approach pr...
Сохранить в:
| Главные авторы: | , , , , , |
|---|---|
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
MDPI AG
2022-07-01
|
| Серии: | Applied Sciences |
| Предметы: | |
| Online-ссылка: | https://www.mdpi.com/2076-3417/12/15/7556 |
| Метки: |
Нет меток, Требуется 1-ая метка записи!
|