综合评估了文献报道的Zr-Nb-O三元系及其子二元系的相图及热力学信息.液相的Gibbs自由能采用离子亚晶格模型描述,固溶体相(α,β)和所有化合物(αZrO2,βZrO2,γZnO2,NhO,NbO2和Nb2O5)的Gibbs自由能都采用双亚晶格模型描述.用CALPHAD(CALeulation of PHAse Diagrams)技术,使用Pandat软件中的PanOptimizer优化模块,对Zr-O二元系进行了热力学优化,计算得到的相图和热力学性质与实验结果相吻合.应用优化的Zr-O二元系模型参数,结合Zr-Nb、Nb-O已有的热力学评估结果,对Zr-Nb-O三元系进行了热力学优化,得到了该体系的一套热力学模型参数.计算了Zr-Nb-O三元系在1273,1473和1773 K温度下的等温截面,与实验数据符合得较好.计算了若干该体系在富Zr区α+β()B的相转变温度,结果和实验测量也能较好地吻合.研究结果对建立多元锆合金热力学数据库,以及指导新型锆基合金材料的成分设计具有重要意义.
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