Ni单晶中氢脆的模拟

IF 3.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2004-08-01 DOI:10.1016/j.commatsci.2004.02.047

Mao Wen, Xue-Jun Xu, Yuki Omura, Seiji Fukuyama, Kiyoshi Yokogawa

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引用次数: 20

摘要

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Modeling of hydrogen embrittlement in single crystal Ni

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.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.