The search for high entropy alloys: a high-throughput ab-initio approach
While the ongoing search to discover new high-entropy systems is slowly expanding beyond
metals, a rational and effective method for predicting “in silico” the solid solution forming …
metals, a rational and effective method for predicting “in silico” the solid solution forming …
Coarse‐Graining with the Relative Entropy
MS Shell - Advances in chemical physics, 2016 - Wiley Online Library
This chapter describes that has sought to use information loss concepts and the relative
entropy as a thermodynamic framework for multiscale modeling, with a particular focus on …
entropy as a thermodynamic framework for multiscale modeling, with a particular focus on …
aflow++: A C++ framework for autonomous materials design
The realization of novel technological opportunities given by computational and
autonomous materials design requires efficient and effective frameworks. For more than two …
autonomous materials design requires efficient and effective frameworks. For more than two …
Scalable fully Bayesian Gaussian process modeling and calibration with adaptive sequential Monte Carlo for industrial applications
Gaussian process (GP) regression or kriging has been extensively applied in the
engineering literature for the purposes of building a cheap-to-evaluate surrogate, within the …
engineering literature for the purposes of building a cheap-to-evaluate surrogate, within the …
Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions
The cluster expansion is a popular surrogate model for alloy modeling to avoid costly
quantum mechanical simulations. As its practical implementations require approximations …
quantum mechanical simulations. As its practical implementations require approximations …
Bayesian uncertainty quantification in the evaluation of alloy properties with the cluster expansion method
J Kristensen, NJ Zabaras - Computer Physics Communications, 2014 - Elsevier
Parametrized surrogate models are used in alloy modeling to quickly obtain otherwise
expensive properties such as quantum mechanical energies, and thereafter used to …
expensive properties such as quantum mechanical energies, and thereafter used to …
Efficient determination of alloy ground-state structures
We propose an efficient approach to accurately finding the ground-state structures in alloys
based on the cluster expansion method. In this approach, a small number of candidate …
based on the cluster expansion method. In this approach, a small number of candidate …
Adaptive simulation selection for the discovery of the ground state line of binary alloys with a limited computational budget
First principles calculations are computationally expensive. This information acquisition cost,
combined with an exponentially high number of possible material configurations, constitutes …
combined with an exponentially high number of possible material configurations, constitutes …
Towards scalable gaussian process modeling
P Pandita, J Kristensen, L Wang - … and Information in …, 2019 - asmedigitalcollection.asme.org
Numerous engineering problems of interest to the industry are often characterized by
expensive black-box objective function evaluations. These objective functions could be …
expensive black-box objective function evaluations. These objective functions could be …
Predicting low-thermal-conductivity Si-Ge nanowires with a modified cluster expansion method
J Kristensen, NJ Zabaras - Physical Review B, 2015 - APS
We introduce the cluster-expansion ghost-lattice method, which extends the applicability of
existing cluster-expansion software, to cluster expand structures of arbitrary finite and infinite …
existing cluster-expansion software, to cluster expand structures of arbitrary finite and infinite …