First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity
Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equili...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
ASME International,
2018-11-19T17:46:29Z.
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| Subjects: | |
| Online Access: | Get fulltext |