Prediction of Matrix-Precipitate Interfacial Free Energies : Application to Al-Al_3Li

概要

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Many aspects of the behavior of bulk materials are determined by the properties of interfaces. In the field of metallurgy, for example, the interfacial free energy is a crucial factor in the theory of the nucleation, growth, and morphology of precipitates. So far the complexity associated with the inherent disorder at an interface has eluded the ab-initio computation of its free energy and other thermodynamic properties. Here, we show that a particular type of interface can be modeled from first-principles with remarkable accuracy by combining the statistical thermodynamics of the Ising Hamiltonian with the zero-temperature energetics from ab-initio local-density-functional electronic structure calculations.interfacial energyAl-Li alloysalloy theorycluster variation method
東北大学の論文
1996-03-22