Atomic and electronic structure of ⟨110⟩ symmetric tilt boundaries in palladium

被引:6
作者
Takata, N [1 ]
Mizuguchi, T
Ikeda, KI
Nakashima, H
机构
[1] Kyushu Univ, Interdisciplinary Grad Sch Engn Sci, Kasuga, Fukuoka 816, Japan
[2] Kyushu Univ, Fac Engn Sci, Kasuga, Fukuoka 8168580, Japan
关键词
grain boundary structure; electronic structure; molecular dynamics; DV-X alpha molecular orbital calculations; hydrogen permeation; palladium;
D O I
10.2320/matertrans.45.2099
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In the present study, the energy and atomic structure of the (110) symmetric tilt boundaries in palladium were evaluated using the molecular dynamics (MD) simulation and the electronic structures of hydrogen in the bulk and on the grain boundaries of palladium were calculated using the discrete-variational Xalpha (DV-Xalpha) method. The MD simulation revealed that the energy of the (110) symmetric tilt boundary of palladium depended on the misorientation angle and that there were large energy cusps at the misorientation angles which corresponded to the (111)Sigma3 and (113)Sigma11 symmetric tilt boundaries. The atomic structure of all <110> symmetric tilt boundaries could consist of the combination of the (331)Sigma19, (111)Sigma3 and (113)Sigma1 structural units and (110)Sigma1 and (001)Sigma1 single crystal units. The DV-Xalpha calculation showed that the interstitial hydrogen atoms in palladium induced the Pd-H chemical bond which had a different energy level than the Pd-Pd bond, The energy level and component of the Pd-H bonding on the grain boundaries in palladium were similar to those in the bulk palladium.
引用
收藏
页码:2099 / 2105
页数:7
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