Prediction of matrix-precipitate interfacial free energies: Application to Al-Al{sub 3}Li

Journal Article · Tue Oct 01 00:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.10381· OSTI ID:396620

Sluiter, M ^[1]; Kawazoe, Y ^[2]

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1. Brookhaven National Laboratory, Department of Physics, Upton, New York 11973-5000 (United States)
2. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980 Sendai (Japan)

Interfaces determine many properties of bulk materials; for example, the interfacial free energy plays a crucial factor in the nucleation, growth, and morphology of precipitates in alloys. So far, the complexity associated with the inherent interfacial disorder has eluded {ital ab} {ital initio} computation of its thermodynamic properties at finite temperatures. Here we show that a particular class of interfaces can be accurately modeled from first principles by combining the thermodynamics of the Ising Hamiltonian with the zero-temperature electronic total energies of small supercells. {copyright} {ital 1996 The American Physical Society.}

• Research Organization: Brookhaven National Lab. (BNL), Upton, NY (United States)
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 396620
• Journal Information: Physical Review, B: Condensed Matter, Vol. 54, Issue 15; Other Information: PBD: Oct 1996
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM
INTERFACES
ALUMINIUM ALLOYS
LITHIUM ALLOYS
PRECIPITATION
FREE ENERGY
ENTROPY
TEMPERATURE DEPENDENCE
ISING MODEL
COMPUTERIZED SIMULATION