{"title":"First-Principles study of hydrogen solubility and embrittlement of Cr23C6 in nickel-based alloys","authors":"","doi":"10.1016/j.commatsci.2024.113304","DOIUrl":null,"url":null,"abstract":"<div><p>This research examines the crucial role played by Cr<sub>23</sub>C<sub>6</sub> carbides in hydrogen trapping and their subsequent impact on the mechanical properties of the material. The hydrogen solution energies at different defect sites within the bulk phase of Cr<sub>23</sub>C<sub>6</sub> and the Ni/Cr<sub>23</sub>C<sub>6</sub> interface were analyzed using first-principles computations. This study underscores the notable vulnerability of nickel-based alloys to hydrogen embrittlement as the carbide content increases. Substantial hydrogen enrichment at the Ni/Cr<sub>23</sub>C<sub>6</sub> interface, particularly at octahedral interstitial sites on the Ni side and C vacancies at the interface, was identified through comprehensive atomistic simulations. This enrichment negatively affects separation at the interface, indicating an increased risk of brittle fracture in the presence of hydrogen. By providing insights into the microscopic processes involved, our results seek to contribute to the development of nickel-based alloys that are more resistant to hydrogen, thereby influencing material selection and treatment in industrial applications prone to hydrogen embrittlement.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005251","RegionNum":3,"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
This research examines the crucial role played by Cr23C6 carbides in hydrogen trapping and their subsequent impact on the mechanical properties of the material. The hydrogen solution energies at different defect sites within the bulk phase of Cr23C6 and the Ni/Cr23C6 interface were analyzed using first-principles computations. This study underscores the notable vulnerability of nickel-based alloys to hydrogen embrittlement as the carbide content increases. Substantial hydrogen enrichment at the Ni/Cr23C6 interface, particularly at octahedral interstitial sites on the Ni side and C vacancies at the interface, was identified through comprehensive atomistic simulations. This enrichment negatively affects separation at the interface, indicating an increased risk of brittle fracture in the presence of hydrogen. By providing insights into the microscopic processes involved, our results seek to contribute to the development of nickel-based alloys that are more resistant to hydrogen, thereby influencing material selection and treatment in industrial applications prone to hydrogen embrittlement.
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.