论文标题
通过密度函数理论计算，探测niobium中的间质氢原子之间的相互作用
Probing the interactions between interstitial hydrogen atoms in niobium through density functional theory calculations
论文作者
论文摘要
过去关于氯化氢吸收的实验揭示了有关间质氢原子之间相互作用的特定特性。据报道，niobium中的间质氢原子之间存在远距离的吸引力和短期排斥相互作用。还报道了这些相互作用具有多体性质。尽管以前对这些相互作用的理解是基于过去实验的实验推论，但通过这些计算，我们首次可以理解基本层面上相互作用的性质。在这项工作中，我们使用密度功能理论计算来研究niobium中间质氢原子的相互作用。我们在这里报告说，这些相互作用是有吸引力的，间接图像相互作用和令人反感的直接相互作用的组合。通过我们的计算，我们还在这里推断出这些相互作用确实具有多体特征。
Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions between interstitial hydrogen atoms in niobium. It has also been reported that these interactions are of many-body nature. While previous understanding of these interactions is based on experimental inferences from past experiments, through these calculations, for the first time, we can understand the nature of the interactions at a fundamental level. In this work, we use Density Functional Theory calculations to study the interactions of interstitial hydrogen atoms in niobium. We report here that these interactions are a combination of an attractive, indirect image interaction and a repulsive, direct interaction. Through our calculations, we also infer here that these interactions indeed have many-body characteristics.
