First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery

This paper investigates the mechanism of Li insertion into interphase NiSn--Ni alloy, first-principle, electronic structure, lithium ion batteryProject supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi7115A, 8640HThis paper investigates the mechanism of Li insertion into interphase NiSn--Ni alloy, first-principle, electronic structure, lithium ion batteryProject supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi7115A, 8640HThis paper investigates the mechanism of Li insertion into interphase NiSn--Ni alloy, first-principle, electronic structure, lithium ion batteryProject supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi7115A, 8640HThis paper investigates the mechanism of Li insertion into interphase NiSn--Ni alloy, first-principle, electronic structure, lithium ion batteryProject supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi7115A, 8640HThis paper investigates the mechanism of Li insertion into interphase Ni$_{3}$Sn in Ni--Sn alloy for the anode of lithium ion battery by means of the first-principles plane-wave pseudopotential. Compared with other phases, it is found that the Ni$_{3}$Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials.