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First-principles study of the nucleation and stability of ordered precipitates in ternary Al–Sc–Li alloys

✍ Scribed by Z. Mao; W. Chen; D.N. Seidman; C. Wolverton

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
413 KB
Volume
59
Category
Article
ISSN
1359-6454

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✦ Synopsis

First-principles density functional calculations are used to study the nucleation and stability of L1 2 -ordered precipitates in Al-Sc-Li alloys. For dilute Al alloys, there are three possible ordered L1 2 precipitates: Al 3 Sc, Al 3 Li and an Al 3 Sc/Al 3 Li core/shell structure. To calculate the nucleation behavior, information about bulk thermodynamics (both static total energies and vibrational free energies), interfacial energetics and coherency strain is required. The study finds the following: (1) the coherency strain energies for forming coherent interfaces between

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