Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 684, Issue -, Pages 624-627Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2016.05.211
Keywords
First-principles calculations; omega structure; Steel
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, through Elements Strategy Initiative for Structural Materials (ESISM) of Kyoto University
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Recent experimental works reported observation of the omega structure in steel. Here, stability of the omega structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The interstitial C atoms increase the energy of the omega structure compared with the ferromagnetic (FM) BCC. The omega structure incorporating C atoms is also dynamically unstable unless the C concentration is 25 at.%. It is concluded that the omega structure is mostly unstable in steel, and the omega structure in steel may be formed under special atomic constraints at twin boundaries or other interfaces. (C) 2016 Elsevier B.V. All rights reserved.
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