(1. 湘潭大学 材料设计及制备技术湖南省重点实验室，湘潭 411105；
2. 湘潭大学 装备用关键薄膜材料及应用湖南省国防科技重点实验室，湘潭 411105；
3. 湘潭大学 材料科学与工程学院，湘潭 411105)
摘 要: 采用平衡合金法，利用扫描电镜和X射线衍射等方法对Li-Si-Zr三元系的470K等温截面的相关系进行了实验测量。结果表明：该等温截面中存在(Si)+ZrSi2+ZrLiSi三相区；采用CALPHAD方法对Li-Si-Zr三元系进行了热力学优化。首先优化计算了Li-Zr二元系，其中熔体相(Liquid、BCC、FCC和HCP)采用替换溶液模型，过剩自由能用Redlich-Kister多项式展开；然后，结合文献中已有的Li-Si和Si-Zr体系的热力学参数，对Li-Si-Zr三元系进行了热力学优化。计算结果与实验数据符合得较好，获得了一套较为合理的热力学参数。
关键字: Li-Si-Zr三元系；相平衡；平衡合金法；热力学优化
（1. Key Laboratory of Materials Design and Preparation Technology of Hunan Province,
Xiangtan University, Xiangtan 411105, China;
2. Hunan Provincial National Defense Key Laboratory of Key Film Materials and Application for Equipment,
Xiangtan University, Xiangtan 411105, China;
3. School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China）
Abstract:The isothermal section of the Li-Si-Zr ternary system at 470 K was studied through equilibrated alloy method by scanning electron microscopy and X-ray diffractometry. The results show that there is (Si)+ZrSi2+ZrLiSi three-phase equilibrium at this isothermal section. Based on the measured data obtained in this work and some information on experimental phase diagram in literature, the thermodynamic assessment of the Li-Si-Zr ternary system was performed with the CALPHAD method. Firstly, the Li-Zr binary system was thermodynamically assessed. The solution phases including liquid, BCC, FCC and HCP were described with a substitutional model, of which the excess Gibbs energies were formulated with the Redlich-Kister polynomial. Then, combined with the thermodynamic parameters of the Li-Si and Si-Zr binary systems cited from literatures, the Li-Si-Zr ternary system was thermodynamically assessed. The calculated results agree well with the experimental data. A set of rational thermodynamic parameters for the ternary system are obtained.
Key words: Li-Si-Zr ternary system; phase equilibrium; equilibrated alloy method; thermodynamic assessment
