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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
Through the first principle calculation of the atomic cluster model, the effect of the alloying elements on the bulk modulus of TiH2 was studied. The results show that with the increase of atomic numbers of alloying elements in the same cycle, the bulk modulus of TiH2 alloy first increases and then decreases. ⅤB ⅧB alloy elements on the TiH2 bulk modulus significantly improve the maintenance and improvement of 4d elements of this improvement is stronger than the corresponding congener 3d elements. The body modulus of the alloyed TiH2 and the bond of alloying elements in the system with Ti all have the same trend with the change of the alloying elements and show that their bulk properties have obvious metallic properties