合金化对TiH_2体模量作用的第一原理研究
The First Principles Study on the Effects of Alloying Element on the Bulk Modulus of TiH_2
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摘要: 通过对原子团簇模型进行第一原理计算, 研究了过渡合金元素对TiH2 体模量的作用。结果显示 :随着同一周期各合金元素原子序数的增加, 合金化TiH2 体系的体模量先增加后减小。ⅤB ⅧB族合金元素对TiH2 的体模量有明显的保持和改善作用, 4d元素的这种改善作用强于相应的同族 3d元素。合金化TiH2 的体模量与体系内合金元素同Ti的键合作用随合金元素的改变有一致的变化趋势, 表现出其体性能具有明显的金属性Abstract: The alloying effect on bulk moduli of TiH 2 systems is studied by performing the first principles calculation for a cluster model. It follows that the bulk moduli of alloyed TiH 2 firstly increases and then decreases with the atomic number of the alloying elements in the same period. ⅤB ⅧB group elements could keep or enhance the bulk moduli of TiH 2. This effect is stronger for 4d elements than 3d elements. The coincident dependence between the bulk moduli and metal Ti bonding with alloying element indicates that the bulk of hydride has obvious metallicity.