| Co_3Ti和氢化Co_3Ti的电子结构与总能(英) |
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| 引用本文： | 段素青,刘绍军,马本堃.Co_3Ti和氢化Co_3Ti的电子结构与总能(英)[J].北京师范大学学报(自然科学版),1998(3). |
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| 作者姓名： | 段素青 刘绍军 马本堃 |
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| 作者单位： | 北京师范大学物理学系!北京，100875，北京师范大学物理学系!北京，100875，北京师范大学物理学系!北京，100875 |
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| 摘 要： | 采用紧束缚LMTO（TB－LMTO）方法计算了Co3Ti和它的氢化物Co3TiH的电子结构与电子总能．计算得到的晶格常数及体弹性模量与实验符合得很好．Co3Ti吸收H后的能量及体积变化的结果表明Co3Ti的氢化反应很容易发生，这与实验结果也是相符的．
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| 关 键 词： | 电子结构 H吸收能 氢脆 |
TOTAL ENERGY AND ELECTRONIC STRUCTURE OF Co_3Ti AND HYDROGENIZED Co_3Ti |
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| Duan Suqing, Liu Shaojun, Ma Benkun.TOTAL ENERGY AND ELECTRONIC STRUCTURE OF Co_3Ti AND HYDROGENIZED Co_3Ti[J].Journal of Beijing Normal University(Natural Science),1998(3). |
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| Authors: | Duan Suqing Liu Shaojun Ma Benkun |
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| Abstract: | Electronic structure calculations using the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed for Co3Ti and its hydride Co3TiH. The computed values of lattice constants and bulk bulk moduli agree the experiment values. The theoretical excess energy and lattice strain due to hydrogen absorption consequently obtained from the ab initio results indicate: 1) H atom has the etndency to stay in Co3Ti, i.e. the hydrogen brittlement of Co3Ti takes place very easily under environment. 2) Number or p and d electrons in Co and Ti atomic spheres is increased due to hydrogen absorption, and number of s electrons in these atomic spheres is decreased. The ionicity of Co atomic spheres due to hydrogen absorption chantes from the Cations to the anions. On the other hand, the changes of hand of structures due to hydrogenation are found to be remarkable. |
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| Keywords: | electronic structure absorption energy of H hydrogen brittlement |
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