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Rational designs of crystal solid‐solution materials for lithium‐ion batteries
Author(s) -
Luo Ting,
Zhang Caixia,
Zhang Zhiyong,
Zhu Yingdan,
Li Jun
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147085
Subject(s) - rational design , ion , lithium (medication) , materials science , material design , crystal (programming language) , crystal structure , predictability , electrode , quantum , reliability (semiconductor) , composite number , computer science , nanotechnology , physics , crystallography , chemistry , thermodynamics , composite material , quantum mechanics , endocrinology , programming language , medicine , power (physics)
We present a new strategy for computer‐aided rational design of quantum supercells of crystal solid‐solution (SS) materials for lithium‐ion batteries. Layered SS materials Li(Ni x Co y Mn 1− x − y )O 2 are used to demonstrate our design strategy. Crystal structures obtained by rational design agree well with those fully optimized by quantum total‐energy calculations and real materials measured from experiments. Compared with conventional first‐principles determination of structures, our approach achieves a significant increase in efficiency without loss of reliability and predictability for searching new structures. We further discuss the necessary steps to develop a generic strategy to rationally design new composite electrode materials.