@article{3a6cc4f43fa14a1caf2f40cb4f727351,
title = "Formation energies of θ-Al2Cu phase and precursor Al-Cu compounds: Importance of on-site Coulomb repulsion",
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.",
keywords = "Al-Cu alloys, AlCu phases, Coulomb on-site repulsion, DFT+U, Formation energy",
author = "M. Souissi and Fang, {C. M.} and R. Sahara and Z. Fan",
note = "Funding Information: We are grateful for Brunel Centre for Advanced Solidification Technology (BCAST), London, United Kingdom (UK), and the Center for Computational Materials Science in the Institute for Materials Research, Tohoku University, Japan for the support and for providing the computational facilities. We thank the Engineering and Physical Sciences Research Council (EPSRC) of the UK and Constellium (UK) for the financial support under the STrain Enhanced Precipitation (STEP) project, in Al-based alloys, registered under the partnership grant number: EP/S036296/1. The authors also thank Prof. Brian Cantor (BCAST), Prof. Isaac Chang (BCAST) and Dr. Chamini Mendis (BCAST) and Dr. Feng Wang (BCAST) for the useful discussions. Funding Information: We are grateful for Brunel Centre for Advanced Solidification Technology (BCAST), London, United Kingdom (UK), and the Center for Computational Materials Science in the Institute for Materials Research, Tohoku University, Japan for the support and for providing the computational facilities. We thank the Engineering and Physical Sciences Research Council (EPSRC) of the UK and Constellium (UK) for the financial support under the STrain Enhanced Precipitation (STEP) project, in Al-based alloys, registered under the partnership grant number: EP/S036296/1. The authors also thank Prof. Brian Cantor (BCAST), Prof. Isaac Chang (BCAST) and Dr. Chamini Mendis (BCAST) and Dr. Feng Wang (BCAST) for the useful discussions. Data Availability, Data will be made available on request. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",
year = "2021",
month = jun,
day = "15",
doi = "10.1016/j.commatsci.2021.110461",
language = "English",
volume = "194",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
}