密度泛函理论在破解钢中氢脆复杂性方面的作用

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Assa Aravindh Sasikala Devi, Vahid Javaheri, Sakari Pallaspuro, Jukka Kömi
{"title":"密度泛函理论在破解钢中氢脆复杂性方面的作用","authors":"Assa Aravindh Sasikala Devi, Vahid Javaheri, Sakari Pallaspuro, Jukka Kömi","doi":"10.1039/d4cp02233e","DOIUrl":null,"url":null,"abstract":"Hydrogen (H) is considered as the key element in aiding the initiated green energy transition. To facilitate this, efficient and durable technologies need to be developed for the generation, storage, transportation, and use of H. All these value chain stages require materials that can withstand continuous exposure to H, as once absorbed it can eventually concentrate to critical levels in a stressed microstructure, inducing specific damage mechanisms and consecutive loss of mechanical properties. This is known as hydrogen embrittlement (HE). Being one of the most significant structural material types, steels are widely used throughout the H value chain. They can suffer from HE, and attempts are made towards understanding and mitigating this complex phenomenon. While originating at a size scale of atoms, HE acts on multiple spatio-temporal scales, and comined efforts of experimental and modelling techniques are needed to deal with it. This perspective is devoted to assimilating the knowledge that can be generated by density functional theory (DFT) methods to understand interactions between H and iron-based materials, and to promote finding solutions to HE in metallic materials in general. We aim to provide a comprehensive understanding of the properties calculated using DFT that can help advance finding novel H resistant high-strength materials that facilitate the green shift at sufficient performance levels to meet the future needs.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The role of density functional theory in decoding the complexities of hydrogen embrittlement in steels\",\"authors\":\"Assa Aravindh Sasikala Devi, Vahid Javaheri, Sakari Pallaspuro, Jukka Kömi\",\"doi\":\"10.1039/d4cp02233e\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Hydrogen (H) is considered as the key element in aiding the initiated green energy transition. To facilitate this, efficient and durable technologies need to be developed for the generation, storage, transportation, and use of H. All these value chain stages require materials that can withstand continuous exposure to H, as once absorbed it can eventually concentrate to critical levels in a stressed microstructure, inducing specific damage mechanisms and consecutive loss of mechanical properties. This is known as hydrogen embrittlement (HE). Being one of the most significant structural material types, steels are widely used throughout the H value chain. They can suffer from HE, and attempts are made towards understanding and mitigating this complex phenomenon. While originating at a size scale of atoms, HE acts on multiple spatio-temporal scales, and comined efforts of experimental and modelling techniques are needed to deal with it. This perspective is devoted to assimilating the knowledge that can be generated by density functional theory (DFT) methods to understand interactions between H and iron-based materials, and to promote finding solutions to HE in metallic materials in general. We aim to provide a comprehensive understanding of the properties calculated using DFT that can help advance finding novel H resistant high-strength materials that facilitate the green shift at sufficient performance levels to meet the future needs.\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-10-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d4cp02233e\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp02233e","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

氢气(H)被认为是推动绿色能源转型的关键因素。所有这些价值链阶段都要求材料能够承受氢的持续暴露,因为氢一旦被吸收,最终会在受压微结构中聚集到临界水平,导致特定的损坏机制和机械性能的连续丧失。这就是所谓的氢脆(HE)。作为最重要的结构材料类型之一,钢在整个氢价值链中被广泛使用。它们可能会受到氢脆的影响,因此人们试图了解并减轻这种复杂的现象。氢氧化物虽然起源于原子尺度,但却作用于多个时空尺度,因此需要结合实验和建模技术来解决这一问题。本视角致力于吸收密度泛函理论(DFT)方法所能产生的知识,以理解氢与铁基材料之间的相互作用,并促进找到金属材料中一般氢的解决方案。我们的目标是全面了解使用 DFT 计算出的特性,从而帮助寻找新型抗 H 高强度材料,以满足未来需求的足够性能水平促进绿色转变。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The role of density functional theory in decoding the complexities of hydrogen embrittlement in steels
Hydrogen (H) is considered as the key element in aiding the initiated green energy transition. To facilitate this, efficient and durable technologies need to be developed for the generation, storage, transportation, and use of H. All these value chain stages require materials that can withstand continuous exposure to H, as once absorbed it can eventually concentrate to critical levels in a stressed microstructure, inducing specific damage mechanisms and consecutive loss of mechanical properties. This is known as hydrogen embrittlement (HE). Being one of the most significant structural material types, steels are widely used throughout the H value chain. They can suffer from HE, and attempts are made towards understanding and mitigating this complex phenomenon. While originating at a size scale of atoms, HE acts on multiple spatio-temporal scales, and comined efforts of experimental and modelling techniques are needed to deal with it. This perspective is devoted to assimilating the knowledge that can be generated by density functional theory (DFT) methods to understand interactions between H and iron-based materials, and to promote finding solutions to HE in metallic materials in general. We aim to provide a comprehensive understanding of the properties calculated using DFT that can help advance finding novel H resistant high-strength materials that facilitate the green shift at sufficient performance levels to meet the future needs.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信