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合金化对TiH_2体模量作用的第一原理研究 被引量：2

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 。 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.
作者 杨锐 王元明 赵越 刘实 王隆保
机构地区 中国科学院金属研究所
出处 《原子能科学技术》 EI CAS CSCD 2002年第4期416-419,共4页 Atomic Energy Science and Technology
基金 国家自然科学基金重点资助项目 (50 1 31 0 50 )
关键词 合金化 TiH2 第一原理 体模量 钛氢原子团簇 化学键 储氢性能 TiH 2 first principles bulk modulus
分类号 O641.1 [理学—物理化学] TG139.7 [一般工业技术—材料科学与工程]
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参考文献9

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同被引文献24

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原子能科学技术
2002年 第4期

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