Abstract
We recently proposed a new, low-energy atomic structure of the Al2CuLi (T1) phase using first-principles calculations based on density functional theory [Acta Mater. 145 (2018) 337-346]. Here, we refine the Li positions in the proposed T1 structure and find that the T1 phase has a tie-line with Al at finite-temperature by vibrational entropic stabilization on the Gibbs triangle of the ternary Al-Cu-Li system. We also derive a low-energy T1/Al coherent interfacial structure and find that Ag and Mg solutes are predicted to segregate to the coherent interface, which is in agreement with recent experimental observations by atom probe tomography.
Original language | English (US) |
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Article number | 114009 |
Journal | Scripta Materialia |
Volume | 202 |
DOIs | |
State | Published - Sep 2021 |
Funding
This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. 2021R1C1C1012756 ). B. N and K. K. acknowledge the support from Inha University under Grant No. 62582-01 . B. C. Z. acknowledges support from Beijing International Aeronautical Materials Corp. (BIAM). C. W. was supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012 .
Keywords
- Aluminum alloys
- Density-functional theory
- First-principles calculation
- Interfacial energy
- Precipitation hardening
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys