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Surface Energy and ...
Surface Energy and Stress Release by Layer Relaxation
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- Kwon, S. K. (author)
- Uppsala universitet,Fysik IV
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- Nabi, Z. (author)
- Uppsala universitet,Fysik IV
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Kádas, Krisztina (author)
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- Vitos, Levente (author)
- Uppsala universitet,Fysik IV
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Kollar, J. (author)
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- Johansson, Börje (author)
- Uppsala universitet,Fysik IV
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- Ahuja, Rajeev (author)
- Uppsala universitet,Fysik IV
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(creator_code:org_t)
- 2005
- 2005
- English.
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In: Physical Review B. ; 72, s. 235423-
- Related links:
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https://urn.kb.se/re...
Abstract
Subject headings
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- The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave (PAW) method for a wide pressure range. It is shown that the presence of ~6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc → hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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