Abdulaziz Abogoda, W. A. Shelton, I. Vekhter, J. A. Sauls
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引用次数: 0
摘要
我们使用密度泛函方法来确定被 O 杂质捕获并嵌入块体铌中的 Hand D 原子的原子构型。我们计算了 O-H 和 O-D 杂质的双阱电势、波函数以及 H 原子和 D 原子的隧道平面。我们的结果与对低浓度 O-H 和 O-D Nb 的热容量分析和中子散射测量结果一致。
We use density functional methods to identify the atomic configurations of H
and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the
double-well potential for O-H and O-D impurities, wave functions, and tunnel
splittings for H and D atoms. Our results are in agreement with those obtained
from analysis of heat capacity and neutron scattering measurements on Nb with
low concentrations of O-H and O-D.
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