Discovering Superhard B-N-O Compounds by Iterative Machine Learning and Evolutionary Structure Predictions
Wei-Chih Chen,
Yogesh K. Vohra,
Cheng-Chien Chen
Abstract:We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the thermodynamic stability of varying BxNyOz compositions, and then gradually focus on compositional regions with high cohesive energy and high hardness. The results converge quickly after a few iterations. Our resulting ML models show that Bx+2NxO3 compounds with x ≥ 3 (like B5N3O3, B6N4… Show more
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