First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary
| Title: | First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary |
|---|---|
| Authors: | Fotopoulos, Vasileios, Strand, Jack, Petersmann, Manuel, Shluger, Alexander L. |
| Source: | In: TMS 2024 153rd Annual Meeting & Exhibition Supplemental Proceedings. TMS 2024. The Minerals, Metals & Materials Series. Springer, Cham |
| Publication Year: | 2023 |
| Collection: | Condensed Matter |
| Subject Terms: | Condensed Matter - Materials Science |
| More Details: | Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a beneficial (toughening) or detrimental effect (e.g. grain boundary embrittlement). In this study, we employ Density Functional Theory (DFT) to compute the segregation energies of various metallic and other non-metallic elements to determine their effect when introduced in a symmetric Cu grain boundary. The study results may be used to qualitatively rank the beneficial effect of certain metallic elements, such as V, Zr, and Ag, as well as the strong weakening effect of non-metallic impurities like O, S, F and P. Furthermore, the induced local distortion is found to be proportional to the weakening effect of the elements. |
| Document Type: | Working Paper |
| DOI: | 10.1007/978-3-031-50349-8_85 |
| Access URL: | http://arxiv.org/abs/2310.05416 |
| Accession Number: | edsarx.2310.05416 |
| Database: | arXiv |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/978-3-031-50349-8_85 Subjects: – SubjectFull: Condensed Matter - Materials Science Type: general Titles: – TitleFull: First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Fotopoulos, Vasileios – PersonEntity: Name: NameFull: Strand, Jack – PersonEntity: Name: NameFull: Petersmann, Manuel – PersonEntity: Name: NameFull: Shluger, Alexander L. IsPartOfRelationships: – BibEntity: Dates: – D: 09 M: 10 Type: published Y: 2023 |
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