Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models
Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models
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铁中间隙氢的电子结构和总能量：紧束缚模型
DOI：
10.1103/physrevb.82.235125
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发表时间：
2010
影响因子：
3.7
通讯作者：
C. Elsaesser
中科院分区：
文献类型：
--
作者：
A. Paxton;C. Elsaesser
本文应用紧束缚近似描述了纯磁性铁和含氢杂质磁性铁的电子结构和原子间相互作用。我们评估简单的典型的$d$带描述相比，非正交模型，包括$s$和$d$带。我们的模型的可移植性针对已知属性进行了测试，包括氢到空位和铁表面的分凝能。在许多情况下，协议是非常好的，开辟了一条道路，量子力学原子模拟氢对机械性能的影响。
An application of the tight-binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical $d$-band description in comparison to a nonorthogonal model including $s$ and $d$ bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum-mechanical atomistic simulation of the effects of hydrogen on mechanical properties.