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A new first principles approach to calculate phonon spectra of disordered alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 1, 015402- p.Article in journal (Refereed) Published
Abstract [en]

The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this paper, a new first principles approach based on special quasirandom structures and an itinerant coherent potential approximation to compute the phonon spectra of such alloys is proposed and applied to Ni(0.5)Pt(0.5) alloy. The agreement between our results and experiments is found to be much better than for previous models of disorder due to an accurate treatment of the interplay of inter-atomic forces among various pairs of chemical species. This new formalism serves as a potential solution to the longstanding problem of a proper microscopic understanding of lattice dynamical behavior of disordered alloys.

Place, publisher, year, edition, pages
2012. Vol. 24, no 1, 015402- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-167160DOI: 10.1088/0953-8984/24/1/015402ISI: 000298542500013OAI: oai:DiVA.org:uu-167160DiVA: diva2:487322
Available from: 2012-01-31 Created: 2012-01-23 Last updated: 2017-12-08Bibliographically approved

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Grånäs, OscarSanyal, Biplab

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