Ti-Zr系吸氢材料的研究  

Research of Ti-Zr Hydrogen Absorbing Alloys

作　　者：邓光霞[1] 赵旭山[1] 王树茂[1] 李志念[1] 刘晓鹏[1] 蒋利军[1] 

机构地区：[1]北京有色金属研究总院能源材料与技术研究中心,北京100088

出　　处：《稀有金属》2013年第2期237-242,共6页Chinese Journal of Rare Metals

基　　金：北京市科学技术委员会科技计划课题项目(D12110000912001)资助

摘　　要：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。Ti-x% Zr （x = 25, 30, 35） alloys were prepared and some of the properties for hydrogen absorption have been studied. Phase structure investigation indicated that all alloys were solid solutions with HCP structure, and the X-ray patterns showed the typical patterns of FCC structure were the main phase in all of the hydrided alloys, the minority FCC Ti2ZrH4 phase was also observed in hydri- ded Ti-30% Zr alloy. In this contribution, thermodynamic calculation was combined with experiments for the first time, thermodynamic model of the Ti-Zr-H ternary system was established by using first-principles calculations combined with CALPHAD （ calculation of phase diagrams） method, and the predicted PCT curves agreed well with experimental data. Properties of Ti-x% Zr （x = 50 - 100） al- loys at 573 K were predicted, and our calculations revealed that Ti-33% Zr alloy has the optimum performance.

关 键 词：吸氢材料 TI-ZR合金 吸氢性能 CALPHAD 

分 类 号：TG139[一般工业技术—材料科学与工程]