Please use this identifier to cite or link to this item:
http://bura.brunel.ac.uk/handle/2438/27073
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Souissi, M | - |
dc.contributor.author | Fang, CM | - |
dc.contributor.author | Sahara, R | - |
dc.contributor.author | Fan, Z | - |
dc.date.accessioned | 2023-08-29T08:49:32Z | - |
dc.date.available | 2023-08-29T08:49:32Z | - |
dc.date.issued | 2021-04-09 | - |
dc.identifier | 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. | - |
dc.identifier | 110461 | - |
dc.identifier.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. | en_US |
dc.identifier.issn | 0927-0256 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/27073 | - |
dc.description | Data Availability: Data will be made available on request. | en_US |
dc.description.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. | en_US |
dc.description.sponsorship | Engineering and Physical Sciences Research Council (EPSRC) of the UK and Constellium (UK) for the Znancial support under the STrain Enhanced Precipitation (STEP) pro-ject, in Al-based alloys, registered under the partnership grant number: EP/S036296/1. | en_US |
dc.format.extent | 1 - 7 | - |
dc.language | English | - |
dc.language.iso | en_US | en_US |
dc.publisher | Elsevier | en_US |
dc.rights | Copyright © 2021 Elsevier. All rights reserved. This is the accepted manuscript version of an article which has been published in final form at https://doi.org/10.1016/j.commatsci.2021.110461, made available on this repository under a Creative Commons CC BY-NC-ND attribution licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). | - |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | - |
dc.subject | formation energy | en_US |
dc.subject | Coulomb on-site repulsion | en_US |
dc.subject | DFT + U | en_US |
dc.subject | Al2Cu phases | en_US |
dc.subject | Al-Cu alloys | en_US |
dc.title | Formation energies of θ-Al<inf>2</inf>Cu phase and precursor Al-Cu compounds: Importance of on-site Coulomb repulsion | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1016/j.commatsci.2021.110461 | - |
dc.relation.isPartOf | Computational Materials Science | - |
pubs.publication-status | Published | - |
pubs.volume | 194 | - |
dc.identifier.eissn | 1879-0801 | - |
dc.rights.holder | Elsevier | - |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
FullText.pdf | Copyright © 2021 Elsevier. All rights reserved. This is the accepted manuscript version of an article which has been published in final form at https://doi.org/10.1016/j.commatsci.2021.110461, made available on this repository under a Creative Commons CC BY-NC-ND attribution licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). | 5.37 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License