An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele; Huang, Wenxuan; Ceder, Gerbrand

doi:10.1063/1.4960790

Title: An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

Journal Article · 18 August 2016 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4960790 · OSTI ID:1298334

Rong, Ziqin ^[1]; Kitchaev, Daniil ^[1];

^[2]; Huang, Wenxuan ^[1]; Ceder, Gerbrand ^[3]

Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA; Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA; Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley California 94720, USA

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Joint Center for Energy Storage Research (JCESR); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1298334

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 145; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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