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Density functional theory description of random Cu-Au alloys
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden.
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden.
Univ Jyvaskyla, Dept Chem, Jyvaskyla, Finland.
Univ Turku, Dept Phys & Astron, Turku, Finland; Turku Univ Ctr Mat & Surfaces MatSurf, Turku, Finland.
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2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 6, article id 064202Article in journal (Refereed) Published
Abstract [en]

Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core effects are exchange correlation (XC), local lattice relaxations (LLRs), and short-range order (SRO). Within the real-space grid-based projector augmented-wave (GPAW) method based on density functional theory (DFT), we adopt the quasinonuniform XC approximation (QNA), and take into account the LLR and the SRO effects. Our approach allows us to study the importance of all three core effects in a unified way within one DFT code. The results demonstrate the importance of the LLR term and show that going from the classical gradient level approximations to QNA leads to accurate formation energies at various degrees of ordering. The order-disorder transition temperatures for the 25%, 50%, and 75% alloys reach quantitative agreement with the experimental values only when also the SRO effects are considered.

Place, publisher, year, edition, pages
2019. Vol. 99, no 6, article id 064202
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-378984DOI: 10.1103/PhysRevB.99.064202ISI: 000459222700003OAI: oai:DiVA.org:uu-378984DiVA, id: diva2:1297117
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Swedish Energy AgencyThe Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Swedish Energy AgencyAcademy of Finland, 295602Available from: 2019-03-19 Created: 2019-03-19 Last updated: 2019-03-19Bibliographically approved

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