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Order-disorder transition of Pd0.5Ag0.5 alloys
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2016 (English)In: PHILOSOPHICAL MAGAZINE, ISSN 1478-6435, Vol. 96, no 36, p. 3697-3710Article in journal (Refereed) Published
Abstract [en]

Ab initio total-energy calculations, based on the exact muffin-tin orbitals method, are used to determine the equilibrium chemical configuration of Pd0.5Ag0.5 alloy as a function of disorder and temperature. The transition from a substitutionally disordered face-centred-cubic crystallographic phase to an ordered L1(1) phase is monitored using the coherent potential approximation which allows us to continuously scan the order parameter and thermodynamics of the alloy. We find signs of a first-order phase transition from a substitutionally disordered state to a partially ordered state around 210 K temperature and the completely ordered L1(1) state is predicted around 90 K.

Place, publisher, year, edition, pages
Taylor & Francis, 2016. Vol. 96, no 36, p. 3697-3710
Keywords [en]
Disordered systems, crystal structure, phase transitions, preferential site ordering, computer simulations, metals and alloys
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-200082DOI: 10.1080/14786435.2016.1237055ISI: 000389191200001Scopus ID: 2-s2.0-84989876641OAI: oai:DiVA.org:kth-200082DiVA, id: diva2:1068502
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Note

QC 20170125

Available from: 2017-01-25 Created: 2017-01-20 Last updated: 2017-03-07Bibliographically approved

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Vitos, Levente

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