Dynamic Stabilization of Cubic AuZn

Creators: Isaeva, L.; Hellman, O.; Lashley, J. C.; Abrikosov, I. A.; Eriksson, O.

Abstract

A recently developed temperature-dependent effective potential method is employed to study the martensitic phase transformation in AuZn. This method is based on ab initio molecular dynamics and allows to obtain finite-temperature lattice vibrational properties. We show that the transversal acoustic TA_2[110] mode associated with the phase transition is stabilized at 300 K. Temperature evolution of single-phonon dynamic structure factor at the wave vector q=1/3[1,1,0], associated with phonon softening and Fermi surface nesting, was also studied.

Additional Information

© 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). Selection and Peer-review under responsibility of the chairs of the International Conference on Martensitic Transformations 2014. Available online 5 November 2015. We acknowledge the Swedish Research Council (VR), ERC (Grant No.247062), eSSENCE, and KAW foundation for financial support. We also acknowledge Swedish National Infrastructure for Computing (SNIC) for the allocation in high performance supercomputers at NSC Linköping.

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