(中南大学 粉末冶金国家重点实验室， 长沙 410083)
摘 要: 根据化合物单相嵌锂时的晶体结构和嵌锂能的变化特征，采用热力学和统计物理的分析方法， 推导了任意嵌入式化合物的嵌锂电压的表达式， 并用它来预测了Li1+xV3O8的嵌锂电压。对该式中各参数的分析及Li1+xV3O8嵌锂电压的计算结果表明：嵌锂电压主要取决于空位嵌锂能， 嵌锂过程中的组态熵变对电压的贡献较小； 已嵌入的锂离子及其邻近阳离子的还原所导致的嵌锂能的变化是影响电压平稳性的关键因素。
关键字: 嵌入; 电压; 组态能; 熵
（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
