First-principles analysis of the Al-rich corner of Al-Li-Cu phase diagram

The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system were determined by density functional theory simulations to...

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Published inActa materialia Vol. 236; no. C; p. 118129
Main Authors Liu, S., Wróbel, J.S., LLorca, J.
Format Journal Article
LanguageEnglish
Published United States Elsevier 01.09.2022
Subjects
Al-Li-Cu alloys
First-principles
MATERIALS SCIENCE
Metallurgy & Metallurgical Engineering
Phase diagrams
Precipitation
Statistical mechanics
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Abstract The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system were determined by density functional theory simulations to find the stable phases in the convex hull. They were fitted with a cluster expansion to calculate the free energy of the configurations with different compositions as a function of temperature in the Al-rich region (Al content > 40 at.%) by means of Monte Carlo simulations. It was found that the ground state phases in the Al-rich part of the Al-Li-Cu phase diagram were α-Al, θ' (Al2Cu), $δ$' (Al3Li), $δ$ (AlLi) and T1 (Al6Cu4Li3), while θ'' (Al3Cu), T1' (Al2CuLi) and Al3Cu2Li were found on the lowest mixing enthalpy surfaces of their lattices and were metastable. α-Al, $δ$ and T1 are stable phases in the whole temperature range while $δ$' becomes metastable at very low temperature and θ (Al2Cu) replaces θ' as the stable phase at approximately 550 K due to the vibrational entropic contribution. In addition, the phase diagram in the Al-rich region was built and it was shown in isothermal sections from 100 to 900 K. They were in good agreement with the limited experimental data in the literature and provided new information regarding the stability, solubility and stoichiometry of the different phases. This information is important to understand the precipitation mechanisms during high temperature aging.
AbstractList The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system were determined by density functional theory simulations to find the stable phases in the convex hull. They were fitted with a cluster expansion to calculate the free energy of the configurations with different compositions as a function of temperature in the Al-rich region (Al content > 40 at.%) by means of Monte Carlo simulations. It was found that the ground state phases in the Al-rich part of the Al-Li-Cu phase diagram were α-Al, θ' (Al2Cu), $δ$' (Al3Li), $δ$ (AlLi) and T1 (Al6Cu4Li3), while θ'' (Al3Cu), T1' (Al2CuLi) and Al3Cu2Li were found on the lowest mixing enthalpy surfaces of their lattices and were metastable. α-Al, $δ$ and T1 are stable phases in the whole temperature range while $δ$' becomes metastable at very low temperature and θ (Al2Cu) replaces θ' as the stable phase at approximately 550 K due to the vibrational entropic contribution. In addition, the phase diagram in the Al-rich region was built and it was shown in isothermal sections from 100 to 900 K. They were in good agreement with the limited experimental data in the literature and provided new information regarding the stability, solubility and stoichiometry of the different phases. This information is important to understand the precipitation mechanisms during high temperature aging.
ArticleNumber 118129
Author Liu, S.
Wróbel, J.S.
LLorca, J.
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Snippet The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing...
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StartPage 118129
SubjectTerms Al-Li-Cu alloys
First-principles
MATERIALS SCIENCE
Metallurgy & Metallurgical Engineering
Phase diagrams
Precipitation
Statistical mechanics
Title First-principles analysis of the Al-rich corner of Al-Li-Cu phase diagram
URI https://www.osti.gov/servlets/purl/1981524
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