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Theoretical and experimental grain boundary energies in body-centered cubic metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-4041-713X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0001-6482-1404
Institute of Materials Physics, University of Münster, Münster 48149, Germany.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties. Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden; Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, H-1525 Budapest, Hungary.ORCID iD: 0000-0003-2832-3293
2023 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 255, article id 119074Article in journal (Refereed) Published
Abstract [en]

Grain boundary energy (GBE) and its temperature dependence in body-centered cubic (bcc) metals are investigated using ab initio calculations. We reveal a scaling relationship between the GBEs of the same grain boundary structure in different bcc metals and find that the scaling factor can be best estimated by the ratio of the low-index surface energy. Applying the scaling relationship, the general GBEs of bcc metals at 0 K are predicted. Furthermore, adopting the Foiles's method which assumes that the general GBE has the same temperature dependence as the elastic modulus c44 [Scr. Mater., 62 (2010) 231–234], the predicted general GBEs at elevated temperatures are found in good agreement with available experimental data. Reviewing two experimental methods for determining the general GBEs, we conclude that the two sets of experimental GBEs for bcc metals correspond to different GB structural spaces and differ by approximately a factor of 2. The present work puts forward an efficient methodology for predicting the general GBEs of metals, which has the potential to extend its application for homogeneous alloys without strong segregation of the alloying element and facilitates GB engineering for advanced alloy design.

Place, publisher, year, edition, pages
Elsevier BV , 2023. Vol. 255, article id 119074
Keywords [en]
Ab initio, Bcc metals, Grain boundary energy, Surface energy, Temperature dependence
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-331430DOI: 10.1016/j.actamat.2023.119074ISI: 001025817300001Scopus ID: 2-s2.0-85161666776OAI: oai:DiVA.org:kth-331430DiVA, id: diva2:1781609
Note

QC 20230710

Available from: 2023-07-10 Created: 2023-07-10 Last updated: 2023-07-31Bibliographically approved

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Li, ChangleLu, SongVitos, Levente

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