High Thermal Conductivity of Wurtzite Boron Arsenide Predicted by Including Four-Phonon Scattering with Machine Learning Potential
Autor: | Xiaolong Yang, Zhichao Liu, Wu Li, Bo Zhang |
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Rok vydání: | 2021 |
Předmět: |
Materials science
Phonon scattering business.industry Phonon Scattering Machine learning computer.software_genre Crystal Condensed Matter::Materials Science chemistry.chemical_compound Thermal conductivity chemistry Density of states General Materials Science Artificial intelligence business computer Boron arsenide Wurtzite crystal structure |
Zdroj: | ACS Applied Materials & Interfaces. 13:53409-53415 |
ISSN: | 1944-8252 1944-8244 |
Popis: | Materials with high thermal conductivity are of great importance to the thermal management of modern electronic devices. Recently, it was found that cubic boron arsenide (c-BAs) is a high thermal conductivity (κ) material with a value of ∼1300 W/(m·K) at room temperature (RT), where four-phonon scattering plays a crucial role in limiting the κ. In this work, with four-phonon scattering included, we find that the κ of wurtzite BAs (w-BAs) reaches as high as 1036 W/(m·K) along the a-b plane at RT, decreasing by 43% compared to the calculation without considering four-phonon scattering. The similar phonon transport properties between c-BAs and w-BAs can be understood in terms of similar projected density of states and scattering rates, which have the origin in crystal structural resemblance. To accelerate the calculation, the moment tensor potential derived from machine learning is adopted and proven to be a reliable and efficient method to obtain high-order interatomic force constants. |
Databáze: | OpenAIRE |
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