Modeling of hydrogen embrittlement in single crystal Ni
Modeling of hydrogen embrittlement in single crystal Ni
复制标题
单晶镍氢脆的模拟
DOI：
10.1016/j.commatsci.2004.02.047
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发表时间：
2004
影响因子：
3.3
通讯作者：
K. Yokogawa
中科院分区：
文献类型：
--
作者：
M. Wen;Xuejun Xu;Y. Omura;S. Fukuyama;K. Yokogawa
采用嵌入原子法对含1021563个镍原子的单晶进行了大尺度的氢脆分子动力学模拟。采用一种新的变形分析方法对试件的变形细节进行了识别。裂纹尖端周围和无氢试样中出现了大量的滑移变形。缺口区充氢试样的氢脆最为严重。在滑移面充氢的试样中也观察到严重的脆化，其中位错发射集中在裂纹尖端，在氢原子所在的平面上增强。认为断裂过程是由氢增强脱粘机制引起的。
A large-scale molecular dynamics simulation by the embedded atom method was carried out on hydrogen embrittlement of a single crystal containing 1,021,563 nickel atoms. The details of the deformation in the specimen were identified by a new method of the deformation analysis. Plenty of slip deformation occurred around the crack tip and in the bulk of the hydrogen-free specimen. Hydrogen embrittlement was most serious in the specimen hydrogen-charged in the notched area. Serious embrittlement was also observed in the specimen hydrogen-charged in the slip planes, in which dislocation emission was localized at the crack tip and enhanced on the planes where hydrogen atoms were located. It is considered that the fracture process is due to the hydrogen-enhanced decohesion mechanism.