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

Beomjin Na, Bi Cheng Zhou, C. Wolverton, Kyoungdoc Kim*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

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 languageEnglish (US)
Article number114009
JournalScripta Materialia
Volume202
DOIs
StatePublished - 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

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