{"title":"Atomistic simulations of hydrogen embrittlement","authors":"Ryosuke Matsumoto , Shinya Taketomi , Sohei Matsumoto , Noriyuki Miyazaki","doi":"10.1016/j.ijhydene.2009.09.052","DOIUrl":null,"url":null,"abstract":"<div><p><span><span>It is well known that hydrogen weakens strengths of metals, and this phenomenon is called </span>hydrogen embrittlement<span>. Despite the extensive investigation concerning hydrogen related fractures, the mechanism has not been enough clarified yet. In this study, we applied the molecular dynamics method to the mode I crack growth in </span></span><em>α</em><span><span><span>-Fe single crystals with and without hydrogen, and analyzed the hydrogen effects from atomistic viewpoints. We estimated the hydrogen trap energy in the vicinity of an </span>edge dislocation in order to clarify the distribution of </span>hydrogen atoms<span>, using the molecular statics method. We also evaluated the energy barrier for dislocation motion under a low hydrogen concentration. Based on these results, we propose a mechanism for hydrogen embrittlement of </span></span><em>α</em><span>-Fe under monotonic loading.</span></p></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"34 23","pages":"Pages 9576-9584"},"PeriodicalIF":8.3000,"publicationDate":"2009-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.ijhydene.2009.09.052","citationCount":"89","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Hydrogen Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S036031990901492X","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 89
Abstract
It is well known that hydrogen weakens strengths of metals, and this phenomenon is called hydrogen embrittlement. Despite the extensive investigation concerning hydrogen related fractures, the mechanism has not been enough clarified yet. In this study, we applied the molecular dynamics method to the mode I crack growth in α-Fe single crystals with and without hydrogen, and analyzed the hydrogen effects from atomistic viewpoints. We estimated the hydrogen trap energy in the vicinity of an edge dislocation in order to clarify the distribution of hydrogen atoms, using the molecular statics method. We also evaluated the energy barrier for dislocation motion under a low hydrogen concentration. Based on these results, we propose a mechanism for hydrogen embrittlement of α-Fe under monotonic loading.
期刊介绍：
The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc.
The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.
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