Computational Materials Design of High-Entropy Alloys Based on Full Potential Korringa-Kohn-Rostoker Coherent Potential Approximation and Machine Learning Techniques
Kazunori Sato,
Genta Hayashi,
Kazuma Ogushi
et al.
Abstract:Computational materials design (CMD) based on the first-principles electronic structure calculations is demonstrated for two topics related to the design of high-entropy alloys (HEAs). The first one is a construction of prediction model of elastic constants. By applying machine learning technique with the use of the linearly independent descriptor generation method to the database of elastic constants of 2555 BCC HEAs generated by the full potential Korringa-Kohn-Rostoker coherent potential approximation (FPKK… Show more
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