First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

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...

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Bibliographic Details
Main Authors: Esfarjani, Keivan (Contributor), Chen, Gang (Contributor), Henry, Asegun S (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Mechanical Engineering (Contributor)
Format: Article
Language:English
Published: ASME International, 2018-11-19T17:46:29Z.
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Online Access:Get fulltext

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