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First-principles st...
First-principles study of elastic properties of Cr- and Fe-rich Fe-Cr alloys
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- Razumovskiy, Vsevolod I. (författare)
- KTH,Tillämpad materialfysik
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- Ruban, Andrei V. (författare)
- KTH,Tillämpad materialfysik
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- Korzhavyi, Pavel A., 1966- (författare)
- KTH,Materialvetenskap
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(creator_code:org_t)
- American Physical Society, 2011
- 2011
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 84:2
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Elastic properties of substitutionally disordered Cr- and Fe-rich Fe-Cr alloys are derived from first-principles calculations using the exact muffin-tin orbitals method and the coherent potential approximation. A peculiarity in the concentration dependence of elastic constants in Fe-rich alloys is demonstrated and related to a change in the Fermi surface topology. Our calculations predict high values for the elastic constants of Cr-rich Fe-Cr alloys, but at the same time show that these alloys could be rather brittle according to the Pugh criterion (the ratio between shear and bulk moduli is calculated to be greater than 0.5).
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
Nyckelord
- GENERALIZED GRADIENT APPROXIMATION
- INITIO MOLECULAR-DYNAMICS
- AUGMENTED-WAVE METHOD
- ELECTRONIC-STRUCTURE
- TRANSITION-METALS
- THERMAL-EXPANSION
- CORRELATION HOLE
- CHROMIUM-ALLOYS
- SINGLE-CRYSTALS
- SOLID-SOLUTIONS
- Other physics
- Övrig fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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