Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions

DOI10.1016/j.jcp.2016.07.016zbMath1418.62031OpenAlexW2485908318MaRDI QIDQ2424411

Jesper Kristensen, Manuel Aldegunde, Nicholas Zabaras

Publication date: 24 June 2019

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2016.07.016

zbMATH Keywords

phase transitionphase diagramcluster expansionuncertainty quantificationBayesian approachpredictive modelingalloy modelingground state line

Mathematics Subject Classification ID

Statistical mechanics of metals (82D35) Empirical decision procedures; empirical Bayes procedures (62C12)

Related Items (2)

Special issue: Predictive multiscale materials modeling ⋮ Sharp interface approaches and deep learning techniques for multiphase flows

Uses Software

• ATAT
• Spearmint
• PRMLT

Cites Work

• Reversible jump Markov chain Monte Carlo computation and Bayesian model determination
• Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations
• Design and analysis of computer experiments. With comments and a rejoinder by the authors
• 10.1162/15324430152748236
• Bayesian Reasoning and Machine Learning
• A Guide to Monte Carlo Simulations in Statistical Physics
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