Open AccessThe investigation of lithium insertion mechanism for Sn3InSb4 alloy based on first-principle calculation
Author(s) -
Qiang Ru,
Yanling Li,
Shejun Hu,
Ping Wei,
Zhiwen Zhang
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.038210
Subject(s) - lithium (medication) , alloy , materials science , intercalation (chemistry) , battery (electricity) , electrode , metal , thermodynamics , composite material , chemistry , inorganic chemistry , metallurgy , physics , medicine , endocrinology , power (physics)
The mechanism of Li insertion into Sn3InSb4 alloy is investigated by means of the first-principle plane-wave pseudo-potential method. The lithium intercalation formation, the theoretical capacity, the volume expansion ratio and the electronic structures are calculated. In the intercalation process, lithium atoms firstly fill the interstitial sites, and then lithium atoms continue to replace the metal atoms. Large expansion ratio from 11.74% to 43.40% would lead to the bad cycle stability for Sn3InSb4 alloy as the lithium battery electrode material. The conduct electricity is improved with lithium content increasing, then the conduct electricity decreases with interstitial sites being filled with lithium atoms and Sn-replacement reaction occurring.