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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Analysis of the electronic structure of zirconium hydride
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Analysis of the electronic structure of zirconium hydride

机译：氢化锆的电子结构分析

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摘要

The electronic structure of zirconium hydride was analyzed by a discrete-variational (DV)-X #alpha# molecular orbital method. The density of states of zirconium hydride estimated by DV=X #alpha# calculation agreed with X-ray photoemission spectroscopy spectra of zirconium hydride. The net charges of Zr atom and H atom were found to be small and independent of the hydrogen content. While the Zr-Zr bond order decreased with the hydrogen content, the Zr-H bond order was hardly affected by the hydrogen content. The mechanical properties such as elastic modulus were qualitatively discussed on the basis of the results for the molecular orbital calculation.
机译：通过离散变数（DV）-X＃alpha＃分子轨道方法分析了氢化锆的电子结构。通过DV ＝ X＃α＃计算估算的氢化锆的状态密度与氢化锆的X射线光发射光谱光谱一致。发现Zr原子和H原子的净电荷很小并且与氢含量无关。 Zr-Zr键序随着氢含量而降低，而Zr-H键序几乎不受氢含量的影响。基于分子轨道计算的结果，定性地讨论了诸如弹性模量的机械性能。

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