| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1605295 | Journal of Alloys and Compounds | 2016 | 4 Pages |
•Stability of the ω structure in steel and effects of interstitial C atoms are investigated based on first-principles.•The interstitial C atoms increase the energy of the ω structure compared with the ferromagnetic (FM) BCC.•The ω structure incorporating C atoms is also mechanically unstable unless the C concentration is 25 at.%.•The ω structure in steel may be formed under special atomic constraints at twin boundaries or other interfaces.
Recent experimental works reported observation of the ω structure in steel. Here, stability of the ω 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 ω structure compared with the ferromagnetic (FM) BCC. The ω structure incorporating C atoms is also dynamically unstable unless the C concentration is 25 at.%. It is concluded that the ω structure is mostly unstable in steel, and the ω structure in steel may be formed under special atomic constraints at twin boundaries or other interfaces.
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