{"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.
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.
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