Quantitative estimation method of the effect of segregated solute on hydrogen-enhanced decohesion at a grain boundary

IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Scripta Materialia Pub Date : 2024-09-10 DOI:10.1016/j.scriptamat.2024.116366
{"title":"Quantitative estimation method of the effect of segregated solute on hydrogen-enhanced decohesion at a grain boundary","authors":"","doi":"10.1016/j.scriptamat.2024.116366","DOIUrl":null,"url":null,"abstract":"<div><p>Hydrogen-enhanced decohesion (HEDE) is a proposed mechanism of hydrogen-induced grain boundary (GB) fracture in metals and has been widely calculated from first principles over the past decade. However, the effect of GB-segregated solutes on HEDE is complex and rarely quantified. This study presents a quantitative numerical estimation method based on statistical thermodynamics using first-principles calculations of multiple hydrogen trappings at a GB and its fracture surfaces with segregated solutes. This method accurately estimates the lattice-dissolution-hydrogen-dependent HEDE, including the interactions caused by the segregated solute: the decohering or cohesion-enhancing effect of the solute itself, solute-hydrogen interaction, solute-affected hydrogen-hydrogen interaction, and mobile hydrogen effect. We present a trial calculation to examine how the attractive interaction between solute and hydrogen influences HEDE, showing that HEDE can be induced at lower hydrogen concentrations if not canceled by other interactions.</p></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":null,"pages":null},"PeriodicalIF":5.3000,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scripta Materialia","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1359646224004019","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

Hydrogen-enhanced decohesion (HEDE) is a proposed mechanism of hydrogen-induced grain boundary (GB) fracture in metals and has been widely calculated from first principles over the past decade. However, the effect of GB-segregated solutes on HEDE is complex and rarely quantified. This study presents a quantitative numerical estimation method based on statistical thermodynamics using first-principles calculations of multiple hydrogen trappings at a GB and its fracture surfaces with segregated solutes. This method accurately estimates the lattice-dissolution-hydrogen-dependent HEDE, including the interactions caused by the segregated solute: the decohering or cohesion-enhancing effect of the solute itself, solute-hydrogen interaction, solute-affected hydrogen-hydrogen interaction, and mobile hydrogen effect. We present a trial calculation to examine how the attractive interaction between solute and hydrogen influences HEDE, showing that HEDE can be induced at lower hydrogen concentrations if not canceled by other interactions.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
偏析溶质对晶界氢气增强脱粘效应的定量估算方法
氢气增强脱黏(HEDE)是氢气诱导金属晶界(GB)断裂的一种拟议机制,在过去十年中已被广泛地根据第一性原理进行计算。然而,GB 包裹的溶质对 HEDE 的影响非常复杂,很少被量化。本研究提出了一种基于统计热力学的定量数值估算方法,利用第一性原理计算 GB 及其断裂面上的多重氢捕集与偏析溶质。该方法可精确估算晶格溶解-氢依赖性 HEDE,包括离析溶质引起的相互作用:溶质本身的解粘或内聚力增强效应、溶质-氢相互作用、受溶质影响的氢-氢相互作用以及移动氢效应。我们通过试验计算来研究溶质与氢之间的吸引力相互作用如何影响 HEDE,结果表明,如果其他相互作用没有被抵消,在氢浓度较低时也会诱发 HEDE。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Scripta Materialia
Scripta Materialia 工程技术-材料科学:综合
CiteScore
11.40
自引率
5.00%
发文量
581
审稿时长
34 days
期刊介绍: Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.
期刊最新文献
Excellent strength-ductility combination in the absence of twinning in a novel single-phase VMnFeCoNi high-entropy alloy Enhancing the conductivity and crystallinity of (111) platinum films via a two-temperature deposition and substrate annealing Si segregation deters prenucleation at the interfaces between liquid-aluminum and TiB2 substrates, the origin of ‘Si poisoning’ Achieving dislocation-precipitation strengthening synergy in additively manufactured medium-entropy alloy via cyclic deep cryogenic strategy Study on the growth mechanism of Pt nanoparticles in oxides: Role of metal-oxide interactions
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1