Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 655, Issue -, Pages 147-154Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2015.09.101
Keywords
Minima hopping method; Li-Si alloys; Li-ion battery; Density functional theory
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Funding
- National Science Foundation [OCI-1053575]
- Texas Advanced Computer Center (TACC)
- Super Computing System (Mountaineer) at WVU - National Science Foundation EPSCoR [1003907]
- state of West Virginia (WVEPSCoR via the Higher Education Policy Commission)
- WVU
- European Union [PIIFR-GA-2011-911070]
- CONACYT-Mexico [152153]
- American Chemical Society [54075-ND10]
- French ANR [ANR-12-BS04-0001-02]
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We present an ab initio study of the phase diagram of the Li-Si binary system using the minima hopping method for global structural prediction. By varying the chemical composition we obtained the theoretical convex hull, whose vertices are constituted by three stoichiometries, two of them have not been reported previously. Additionally, we find five more unreported meta-stable structures, which are slightly higher in energy with respect to the convex hull line. We further characterize all these obtained phases by calculating their electronic, mechanical, and dynamical properties. Finally, and as this class of systems is viewed with interest for possible anodes in lithium batteries, we also report the potential composition curve and compare it with available experimental measurements. (C) 2015 Elsevier B.V. All rights reserved.
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