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Scott Kirklin, Bryce Meredig and Chris Wolverton High-Throughput Computational Screening of New Li-Ion Battery Anode Materials Advanced Energy Materials 3

Article first published online: 27 SEP 2012 | DOI: 10.1002/aenm.201200593

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A first principles based, high-throughput screening for lithium ion battery anode materials in the categories of transition metal silicides, stannides and phosphides. Among these materials, DFT in conjunction with GCLP is used to predict reaction capacities, voltages and volume expansion. Based on performance in these metrics several candidate materials for investigation are proposed.

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