系统研究了Ti-x％ Zr(质量分数)(x=25,30,35)合金吸氢前后的相结构及吸氢性能.XRD测试结果表明,所有合金均为HCP结构的单一固溶体,吸氢后生成相为面心立方的TiH2,其中Ti-30％ Zr合金有少量面心立方的Ti2ZrH4生成,导致Ti-30％Zr合金吸氢量较理论值偏低.采用基于第一性原理计算方法和CALPHAD(calculation of phase diagrams)进行合金设计的方法,建立了Ti-Zr-H三元系热力学模型,通过模型预测到的PCT曲线和实验结果吻合较好,证明该热力学模型是可靠的.并通过热力学计算预测不同Ti/Zr比合金吸氢性能,得出Ti-33％Zr合金综合性能最佳.
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