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Ab initio calculati...
Ab initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe
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- Ponomareva, A. V. (författare)
- National University of Science and Technology MISIS, Russia
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- Gornostyrev, Yu. N. (författare)
- Institute Quantum Mat Science, Russia Russian Academic Science, Russia
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- American Physical Society, 2014
- 2014
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 90:1, s. 014439-
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Abstract
Ämnesord
Stäng
- In the framework of disordered local moment approach by using magnetic sampling method, we suggested a model that takes into account the magnetic disorder in paramagnetic Fe with point defects. We calculate solution enthalpies of substitutional (Nb, V) and interstitial (C, N) impurities in paramagnetic face-centered cubic Fe and obtain results that are in agreement with available experimental data. It is found that both interstitial and substitutional atoms may favor the local magnetic polarization of the Fe host around the impurities by decreasing the potential energy of the system. The possibility of a formation of predominantly ferromagnetic Fe clusters around carbon in the temperature range of overcooled austenite is discussed.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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