论文部分内容阅读
应用第一性原理计算方法,研究了H在金属Nb体心立方晶格中的间隙占位情况,并讨论了占位能和间隙大小的关系.分析了H在间隙位和Nb金属晶格的相互作用,并讨论了相互作用对电子结构的影响.结果表明:除了间隙大小直接影响溶解能的大小之外,H的1s电子和Nb的3d电子有比较强的成键作用,也是导致H在Nb晶格中溶解能较低的一个重要原因.估算了500℃下H在Nb晶格中的扩散系数大约为7.8×10~(-9)m~2/s,和实验结果基本符合.
The first-principles calculation method was used to study the occupancy of interstitial sites of H in the cubic cubic lattice of Nb and the relationship between the occupied energy and the size of the interstitial spaces was discussed. And the effect of interaction on the electronic structure is also discussed.The results show that except for the size of the gap directly affecting the size of the solute energy, the 1s electrons of H and the 3d electrons of Nb have relatively strong bonding, The reason why the diffusion coefficient of H in Nb lattice at 500 ℃ is about 7.8 × 10 ~ (-9) m ~ 2 / s is in good agreement with the experimental results.