Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials

Drummond, Neil and Ackland, G. J. (2002) Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. Physical review B, 65 (18). ISSN 1550-235X

[img]
Preview
PDF
e184104.pdf - Published Version

Download (200kB)

Abstract

We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.

Item Type: Journal Article
Journal or Publication Title: Physical review B
Additional Information: © 2002 The American Physical Society
Uncontrolled Keywords: /dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
Departments: Faculty of Science and Technology > Physics
ID Code: 55621
Deposited By: ep_importer_pure
Deposited On: 10 Jul 2012 09:13
Refereed?: Yes
Published?: Published
Last Modified: 24 Feb 2020 01:30
URI: https://eprints.lancs.ac.uk/id/eprint/55621

Actions (login required)

View Item View Item