|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization
||Search for Rare-Earth Free Permanent Magnets in Fe and Co Based Compounds by Adaptive Genetic Algorithm
||Xin Zhao, Cai-Zhuang Wang, Balamurugan Balasubramanian, David Sellmyer, Manh Cuong Nguyen, Kai-Ming Ho
|On-Site Speaker (Planned)
New structures of FexCoyXz (X=Ti, Nb, C, N, S, Si) compounds are explored for rare-earth free permanent magnets. An adaptive genetic algorithm (AGA) for efficient crystal structure prediction and materials discovery has been developed. The AGA integrates fast structure exploration using auxiliary classical potentials with accurate energy evaluation using first-principles calculations in an iterative way, and can speed up the structure search process by at least 103 times and at the same time maintain the accuracy of first-principles calculations. Through crystal-structure predictions using adaptive genetic algorithm, new phases are found which have energies lower than those previously reported. Some structures exhibit large magnetic anisotropy energy, reaching as high as 3.18 MJ/m3 by first-principles calculations based on density functional theory. Our predictions provide useful insights into a promising system for discovery of new rare-earth free magnets by experiment.
Work supported by NSF-DMR under award numbers DMREF: SusChEM 1436386 and 1436385.
||Planned: Supplemental Proceedings volume