High Thermal Conductivity of Wurtzite Boron Arsenide Predicted by Including Four-Phonon Scattering with Machine Learning Potential

ZC Liu and XL Yang and B Zhang and W Li, ACS APPLIED MATERIALS & INTERFACES, 13, 53409-53415 (2021).

DOI: 10.1021/acsami.1c11595

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 (kappa) material with a value of similar to 1300 W/(m.K) at room temperature (RT), where four-phonon scattering plays a crucial role in limiting the kappa. In this work, with four-phonon scattering included, we find that the kappa 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.

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