Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na
Abstract
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab initio molecular dynamics by combining the directly simulated enthalpies...
Paper Details
Title
Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na
Published Date
Jan 11, 2022
Journal
Volume
6
Issue
1
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