The  search  for  stable  candidate  materials  with  desired  properties  poses  a  number  of challenges,  from  sampling  large  configuration  spaces  of  structures  and  compositions  to demonstrating the validity of the chosen simulation method. I will describe a combined high-throughput and evolutionary algorithm [1] approach which has proven effective for finding new candidates in common, technologically relevant systems. Extensive studies of the Li-B-H and Mg-B-H binaries and ternaries have resolved the discrepancy between theory and experiment regarding the ground state crystal structures and identified potentially synthesizable new hydrogen-rich compounds [2,3]. Joint experimental studies validating our ab initio predictions include the realization of a brand-new Fe-based superconductor and observation of complex previously unknown crystal structures in the Cr-B and Ca-B systems [4-6].[1] A.N. Kolmogorov, http://maise-guide.org (2009)[2] A.N. Kolmogorov, et al., PRB 76, 184102 (2007)[3] A. Bil, et al., PRB 83, 224103 (2011)[4] A.N. Kolmogorov, et al., PRL 105, 217003 (2010)[5] H. Niu, et al., PRB 85, 144116 (2012)[6] A.N. Kolmogorov, et al., PRL 109, 075501 (2012)

Search for new hydrogen storage and superconducting materials with evolutionary methods

245th National Meeting (2013)

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