Lattice dynamics of cubic AuZn from first principles
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 10, 104101- p.Article in journal (Refereed) Published
We study the mechanism of the B2 -> R martensitic transformation in the shape memory alloy AuZn by means of first-principles theory. Phonon anomalies in the TA(2) acoustic branch along the Gamma-M [xi,xi,0] direction associated with a structural transformation are observed. The calculated Fermi surface of the B2 phase of AuZn reveals large portions nested with each other by a translation through a vector q = 1/3[1,1,0] associated with the soft mode. In addition, we find that the B2 phase can be stabilized by pressure in the low-temperature limit. The energetic barrier for the B2 -> R transition is 2 mRy and appears to be near a critical point.
Place, publisher, year, edition, pages
2014. Vol. 89, no 10, 104101- p.
IdentifiersURN: urn:nbn:se:uu:diva-222732DOI: 10.1103/PhysRevB.89.104101ISI: 000332453700003OAI: oai:DiVA.org:uu-222732DiVA: diva2:712326