Phase stability and physical properties of BAs and BP compounds: An ab-initio study

Megdoud, Y.; Mahdjoubi, R.; Amrani, M.; Bendjeddou, H.; Ghémid, S.; Meradji, H.; Khenata, R.

doi:10.1016/j.cocom.2019.e00434

Cited by 6 publications

(3 citation statements)

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“…Further considering that c-BAs and w-BAs have comparable energy per atom (Figure S1a,b), the stacking fault may often occur in the cubic structure of BAs, and consequently, the cubic phase can be somewhat transformed into the wurtzite phase. In addition, the Gibbs free energy for w-BAs is found to be almost the same as c-BAs within a large pressure range . These results indicate that w-BAs can indeed exist stably.…”

Section: Resultsmentioning

confidence: 63%

“…In addition, the Gibbs free energy for w-BAs is found to be almost the same as c-BAs within a large pressure range. 8 These results indicate that w-BAs can indeed exist stably.…”

Section: Resultsmentioning

confidence: 77%

“…Commonly, bulk BAs grows as the cubic structure at atmospheric pressure . Following a different stacking sequence of atoms, wurtzite BAs (w-BAs) has an energy–volume relation very close to that of c-BAs, suggesting that w-BAs may exist metastably. When considering nanostructures, w-BAs might be more stable than c-BAs. − Thus, it might be possible to synthesize w-BAs and its nanostructures experimentally in the future.…”

Section: Introductionmentioning

confidence: 99%

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

Liu

Yang

Zhang

et al. 2021

ACS Appl. Mater. Interfaces

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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.

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Section: Resultsmentioning

confidence: 63%

“…In addition, the Gibbs free energy for w-BAs is found to be almost the same as c-BAs within a large pressure range. 8 These results indicate that w-BAs can indeed exist stably.…”

Section: Resultsmentioning

confidence: 77%