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.
|ジャーナル||Physical Review B - Condensed Matter and Materials Physics|
|出版ステータス||Published - 1996|
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