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...
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| Main Authors: | , , , , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
MDPI AG
2022-07-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/12/15/7556 |
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