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


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
StatePublished - Sep 2021


  • Aluminum alloys
  • Density-functional theory
  • First-principles calculation
  • Interfacial energy
  • Precipitation hardening

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys


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