A DFT-fitted classical forcefield for monolayer h-BP predicts anisotropic strength, thermal softening from 300 to 900 K, and defect-induced embrittlement.
nature, 2005
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Thermo-mechanical Characterization of 2D hexagonal Boron Phosphide (h-BP)
A DFT-fitted classical forcefield for monolayer h-BP predicts anisotropic strength, thermal softening from 300 to 900 K, and defect-induced embrittlement.