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Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2009 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 103, no 23Article in journal (Refereed) Published
Abstract [en]

The phase stability of group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the body-centered-cubic phase relative to low-symmetry rhombohedral phases. 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. In this case, the neighbor with less (to the left) and more (to the right) d electrons destabilize and stabilize bcc, respectively. When alloying with neighbors of higher d-transition series, electrostatic Madelung energy dominates and stabilizes the body-centered-cubic phase. This surprising prediction invalidates current understanding of simple d-electron bonding that dictates high-symmetry cubic and hexagonal phases.

Place, publisher, year, edition, pages
2009. Vol. 103, no 23
Keyword [en]
high-pressures, vanadium, nb
Identifiers
URN: urn:nbn:se:kth:diva-19020DOI: 10.1103/PhysRevLett.103.235501ISI: 000272460200028Scopus ID: 2-s2.0-71549116420OAI: oai:DiVA.org:kth-19020DiVA: diva2:337067
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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