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Title: | Formation energies of θ-Al<inf>2</inf>Cu phase and precursor Al-Cu compounds: Importance of on-site Coulomb repulsion |
Authors: | Souissi, M Fang, CM Sahara, R Fan, Z |
Keywords: | formation energy;Coulomb on-site repulsion;DFT + U;Al2Cu phases;Al-Cu alloys |
Issue Date: | 9-Apr-2021 |
Publisher: | Elsevier |
Citation: | Souissi, M. et al. (2021) 'Formation energies of θ-Al<inf>2</inf>Cu phase and precursor Al-Cu compounds: Importance of on-site Coulomb repulsion', Computational Materials Science, 194, 110461, pp. 1 - 7. doi: 10.1016/j.commatsci.2021.110461. |
Abstract: | We investigated the relative stability and structural properties of Al-Cu intermetallic compounds using the density-functional theory (DFT) with different approximations. We reveal the importance of the on-site Coulomb repulsion of Cu 3d electrons on the energetics and structural properties of Al-Cu compounds of free-electron nature. The finite-temperature effect was included by accounting for the vibrational free energy within the Debye model. The present study shows that θ-Al2Cu is the ground state phase, agreeing with the experimental observations in the literature. The DFT + U approach could be useful to predict accurate formation energies of other Cu-containing precipitates in high-strength Al-alloys. |
Description: | Data Availability: Data will be made available on request. |
URI: | https://bura.brunel.ac.uk/handle/2438/27073 |
DOI: | https://doi.org/10.1016/j.commatsci.2021.110461 |
ISSN: | 0927-0256 |
Other Identifiers: | ORCID iDs: Maaouia Souissi https://orcid.org/0000-0002-8451-7909; Changming Fang https://orcid.org/0000-0003-0915-7453; Zhongyun Fan https://orcid.org/0000-0003-4079-7336. 110461 |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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