Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions
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Publication:2424411
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
phase transitionphase diagramcluster expansionuncertainty quantificationBayesian approachpredictive modelingalloy modelingground state line
Statistical mechanics of metals (82D35) Empirical decision procedures; empirical Bayes procedures (62C12)
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Uses Software
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
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- Bayesian Reasoning and Machine Learning
- A Guide to Monte Carlo Simulations in Statistical Physics
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