Open AccessAb initio study of radiation effects on the Li4Ti5O12 electrode used in lithium-ion batteries
Author(s) -
Adib J. Samin,
Michael Kurth,
Lei R. Cao
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4917308
Subject(s) - anode , electrode , radiation , materials science , lithium (medication) , ion , density functional theory , ab initio , intercalation (chemistry) , battery (electricity) , insulator (electricity) , optoelectronics , radiation damage , chemical physics , atomic physics , chemistry , inorganic chemistry , computational chemistry , optics , thermodynamics , physics , medicine , power (physics) , organic chemistry , endocrinology
Lithium-ion batteries are currently in wide use owing to their high energy density and enhanced capabilities. Li4Ti5O12 is a promising anode material for lithium-ion batteries because of its advantageous properties. Lithium-ion batteries could be exposed to radiation occurring in various conditions such as during outer space exploration and nuclear accidents. In this study, we apply density functional theory to explore the effect of radiation damage on this electrode and, ultimately, on the performance of the battery. It was found that radiation could affect the structural stability of the material. Furthermore, the electrode was shown to undergo a transition from insulator to metal, following the defects due to radiation. In addition, the effect of radiation on the intercalation potential was found to be highly dependent on the nature of the defect induced
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