Ames Laboratory; Physics and Astronomy
Physics and Astronomy, Ames Laboratory
Computational Materials Science
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.
Department of Energy Subject Categories
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Iowa State University Digital Repository, Ames IA (United States)
Available for download on Monday, July 01, 2019