The effect of vibrational entropy on the solubility and stability of ordered Al3Li phases in Al-Li alloys

Zugang Mao, David N. Seidman, C. Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The solubility and stability of three possible ordered Al3Li structures in Al-Li alloys are studied using first-principles calculations: δ′-Al3Li(L12), δ-Al 3Li(DO22), and β-Al3Li(DO3). We find that δ′-Al3Li(L12) is the most stable phase and β-Al3Li(DO3) is energetically unfavorable. The vibrational formation entropy makes a significant contribution to the solubility for all three ordered Al3Li structures and yields a 1.6-fold increase in the calculated solubility of δ′-Al 3Li(L12), a 1.8-fold increase for δ-Al 3Li(DO22), and a 2.5-fold increase for β-Al 3Li(DO3). The solubility of δ′-Al 3Li(L12) is greater than those of δ-Al 3Li(DO22) and β-Al3Li(DO3), and the δ′-Al3Li(L12) solvus curve is in good agreement with the experimental one.

Original languageEnglish (US)
Article number042103
JournalAPL Materials
Volume1
Issue number4
DOIs
StatePublished - Oct 2013

Funding

This work is supported by the Department of Energy, Office of Basic Energy Science, under Grant No. DE–FG02–98ER45721, monitored by Dr. John Vetrano. We thank Professor David C. Dunand for many helpful discussions. We also thank Dr. Matthew E. Krug and Dr. Christopher Booth-Morrison for discussions of the atom-probe tomography results obtained using the Northwestern University Center for Atom-Probe Tomography (NUCAPT).

ASJC Scopus subject areas

  • General Materials Science
  • General Engineering

Fingerprint

Dive into the research topics of 'The effect of vibrational entropy on the solubility and stability of ordered Al3Li phases in Al-Li alloys'. Together they form a unique fingerprint.

Cite this