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

• Published in: Acta materialia Vol. 236; no. C; p. 118129
• Main Authors: Liu, S., Wróbel, J.S., LLorca, J.
• Format: Journal Article
• Language: English
• Published: United States Elsevier 01.09.2022
• Subjects: Al-Li-Cu alloys; First-principles; MATERIALS SCIENCE; Metallurgy & Metallurgical Engineering; Phase diagrams; Precipitation; Statistical mechanics

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...