First-principles Calculations of Bulk and Interfacial Thermodynamic Properties of the T1 phase in Al-Cu-Li alloys

SCRIPTA MATERIALIA

卷:202

Article

Na, Beomjin¹  Zhou, Bi-Cheng²  Wolverton, C.³  Kim, Kyoungdoc¹ 

[1] Inha Univ, Dept Mat Sci & Engn, Incheon 22212, South Korea

[2] Univ Virginia, Dept Mat Sci & Engn, Charlottesville, VA 22904 USA

[3] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

关键词: Aluminum alloys;    Precipitation hardening;    Interfacial energy;    First-principles calculation;    Density-functional theory;   

DOI  :  10.1016/j.scriptamat.2021.114009

来源: Elsevier

【 摘 要 】

We recently proposed a new, low-energy atomic structure of the Al2CuLi (T-1) 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 T-1 structure and find that the T-1 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 T-1/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. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free