(中南大學 粉末冶金國家重點實驗室， 長沙 410083)
摘 要: 根據(jù)化合物單相嵌鋰時的晶體結(jié)構(gòu)和嵌鋰能的變化特征，采用熱力學和統(tǒng)計物理的分析方法， 推導了任意嵌入式化合物的嵌鋰電壓的表達式， 并用它來預測了Li1+xV3O8的嵌鋰電壓。對該式中各參數(shù)的分析及Li1+xV3O8嵌鋰電壓的計算結(jié)果表明：嵌鋰電壓主要取決于空位嵌鋰能， 嵌鋰過程中的組態(tài)熵變對電壓的貢獻較小； 已嵌入的鋰離子及其鄰近陽離子的還原所導致的嵌鋰能的變化是影響電壓平穩(wěn)性的關(guān)鍵因素。
關(guān)鍵字: 嵌入; 電壓; 組態(tài)能; 熵
LIU Zhi-jian, QU Xuan-hui
（State Key Laboratory for Powder Metallurgy, Central South University, Changsha 410083, China）
Abstract:Based on characteristic changes of crystalline structure and intercalation energy when Li+ was inserted into anyone single-phase compound, an expression of intercalation voltage was deduced using statistic thermodynamics method, and was used to predict the intercalation voltage of Li1+xV3O8. The results show that the voltage is affected mostly by vacancy intercalation energy; and that the configurational entropy plays a small effect. The voltage stability is basically restricted by the change of intercalation energy that results from inserted lithium ions and the deoxidization of cations.
Key words: intercalation; voltage; configurational energy; entropy
