Prediction of matrix-precipitate interfacial free energies: Application to Al-Al3Li.

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