uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Alloying-driven phase stability in group-VB transition metals under compression
Show others and affiliations
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 14, 144114- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 82, no 14, 144114- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-133587DOI: 10.1103/PhysRevB.82.144114ISI: 000283220100011OAI: oai:DiVA.org:uu-133587DiVA: diva2:370237
Available from: 2010-11-16 Created: 2010-11-11 Last updated: 2012-03-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Vitos, Levente
By organisation
Materials Theory
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 171 hits
ReferencesLink to record
Permanent link

Direct link