University of Oulu

Point defects in FeAl Σ[210](-1-20) grain boundary : a first principles study

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Author: Lehenkari, Touko1
Organizations: 1University of Oulu, Faculty of Science, Physics
Format: ebook
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 9.8 MB)
Pages: 29
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Language: English
Published: Oulu : T. Lehenkari, 2020
Publish Date: 2020-05-26
Thesis type: Bachelor's thesis


Density functional theory has revolutionized computational material physics and its usage in research has increased annually to this day.

This thesis is a first principles computational study on the hydrogen embrittlement of FeAl. Point defects of hydrogen and vacancies were introduced to the Σ5[210](-1-20) grain boundary. The probability of the defect formation was considered by calculating formation energies and the strength of the structure by cohesive energies.

Correlation was found between the stability of the structure and the hydrogen defects density of states. All the point defects were probable to form in the grain boundary and increased the structures stability. Therefore the hydrogen embrittlement observed on the macro scale was not present in the case of the point defects used in this study. The structural failure can still be due to larger complexes of defects.

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Copyright information: © Touko Lehenkari, 2020. This publication is copyrighted. You may download, display and print it for your own personal use. Commercial use is prohibited.