Prediction of matrix-precipitate interfacial free energies: Application to AlLi

Marcel Sluiter, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)


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 ab 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.

Original languageEnglish
Pages (from-to)10381-10384
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
Publication statusPublished - 1996


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