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Density functional theory description of random Cu-Au alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2019 (English)In: Physical Review B, 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
American Physical Society , 2019. Vol. 99, no 6, article id 064202
Keywords [en]
Binary alloys, Copper alloys, Gold alloys, Lunar surface analysis, Thermodynamics, Density functionals, Exchange correlations, Experimental values, Formation energies, Local lattice, Projector augmented waves, Quantitative agreement, Short-range order, Density functional theory
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-252070DOI: 10.1103/PhysRevB.99.064202ISI: 000459222700003Scopus ID: 2-s2.0-85061991346OAI: oai:DiVA.org:kth-252070DiVA, id: diva2:1339850
Note

QC 20190731

Available from: 2019-07-31 Created: 2019-07-31 Last updated: 2019-07-31Bibliographically approved

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Tian, LiyunLevämäki, HenrikVitos, Levente

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CiteExportLink to record
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  • apa
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