Computational strategies for mapping equilibrium phase diagrams
A.D. Bruce, N.B. Wilding
TL;DR
This paper reviews various computational methods used to analyze phase behavior, including free-energy estimation and coexistence-curve mapping, providing a comprehensive overview of current strategies.
Contribution
It offers a systematic survey of computational approaches for equilibrium phase diagram mapping, highlighting their applications and effectiveness.
Findings
Summarizes key computational techniques for phase diagram analysis.
Highlights the strengths and limitations of different strategies.
Provides guidance for selecting appropriate methods for specific problems.
Abstract
We survey the portfolio of computational strategies available for tackling the generic problems of phase behavior - free-energy-estimation and coexistence-curve mapping.
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Taxonomy
TopicsMachine Learning in Materials Science