A1 Journal article (refereed)
Density functional theory description of random Cu-Au alloys (2019)


Tian, L.-Y., Levämäki, H., Kuisma, M., Kokko, K., Nagy, Á., & Vitos, L. (2019). Density functional theory description of random Cu-Au alloys. Physical Review B, 99(6), Article 064202. https://doi.org/10.1103/PhysRevB.99.064202


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Publication details

All authors or editors: Tian, L.-Y.; Levämäki, H.; Kuisma, Mikael; Kokko, K.; Nagy, Á.; Vitos, L.

Journal or series: Physical Review B

ISSN: 2469-9950

eISSN: 2469-9969

Publication year: 2019

Volume: 99

Issue number: 6

Article number: 064202

Publisher: American Physical Society

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1103/PhysRevB.99.064202

Publication open access: Not open

Publication channel open access:

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/64274


Abstract

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. © 2019 American Physical Society.


Keywords: density functional theory; alloys

Free keywords: electronic structure; first-principles calculations; Binary alloys; Copper alloys; Gold alloys; Lunar surface analysis; Thermodynamics; Density functional theory


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Ministry reporting: Yes

Reporting Year: 2019

JUFO rating: 2


Last updated on 2021-09-06 at 20:55