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Alloying-driven pha...
Alloying-driven phase stability in group-VB transition metals under compression
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Landa, A. (författare)
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Soederlind, P. (författare)
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Velikokhatnyi, O. I. (författare)
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Naumov, I. I. (författare)
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- Ruban, Andrei V. (författare)
- KTH,Tillämpad materialfysik
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- Peil, Oleg E. (författare)
- KTH,Tillämpad materialfysik
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- 2010
- 2010
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 82:14, s. 144114-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- The change in phase stability of group-VB (V, Nb, and Ta) transition metals due to pressure and alloying is explored by means of first-principles electronic-structure calculations. It is shown that under compression stabilization or destabilization of the ground-state body-centered-cubic (bcc) phase of the metal is mainly dictated by the band-structure energy that correlates well with the position of the Kohn anomaly in the transverse-acoustic-phonon mode. The predicted position of the Kohn anomaly in V, Nb, and Ta is found to be in a good agreement with data from the inelastic x-ray or neutron-scattering measurements. In the case of alloying the change in phase stability is defined by the interplay between the band-structure and Madelung energies. We show that band-structure effects determine phase stability when a particular group-VB metal is alloyed with its nearest neighbors within the same d-transition series: the neighbor with less and more d electrons destabilize and stabilize the bcc phase, respectively. When V is alloyed with neighbors of a higher (4d- or 5d-) transition series, both electrostatic Madelung and band-structure energies stabilize the body-centered-cubic phase. The opposite effect (destabilization) happens when Nb or Ta is alloyed with neighbors of the 3d-transition series.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Materials science
- Teknisk materialvetenskap
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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