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

doi:10.1063/1.4822439

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

14 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 language	English (US)
Article number	042103
Journal	APL Materials
Volume	1
Issue number	4
DOIs	https://doi.org/10.1063/1.4822439
State	Published - Oct 2013

ASJC Scopus subject areas

Materials Science(all)
Engineering(all)

Access to Document

10.1063/1.4822439

Cite this

@article{e37e2b9d5e244065857cbf41b4ade38a,

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

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.",

author = "Zugang Mao and Seidman, {David N.} and C. Wolverton",

note = "Funding Information: 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). ",

year = "2013",

month = oct,

doi = "10.1063/1.4822439",

language = "English (US)",

volume = "1",

journal = "APL Materials",

issn = "2166-532X",

publisher = "American Institute of Physics Publising LLC",

number = "4",

}

TY - JOUR

T1 - The effect of vibrational entropy on the solubility and stability of ordered Al3Li phases in Al-Li alloys

AU - Mao, Zugang

AU - Seidman, David N.

AU - Wolverton, C.

N1 - Funding Information: 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).

PY - 2013/10

Y1 - 2013/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84900031073&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84900031073&partnerID=8YFLogxK

U2 - 10.1063/1.4822439

DO - 10.1063/1.4822439

M3 - Article

AN - SCOPUS:84900031073

SN - 2166-532X

VL - 1

JO - APL Materials

JF - APL Materials

IS - 4

M1 - 042103

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this