Bayesian approach to cluster expansions
T Mueller, G Ceder - Physical Review B—Condensed Matter and Materials …, 2009 - APS
Cluster expansions have proven to be a valuable tool in alloy theory and other problems in
materials science but the generation of cluster expansions can be a computationally …
materials science but the generation of cluster expansions can be a computationally …
Phase stability of upon oxygen incorporation: A first-principles investigation
The phase stability of Ti 2 AlC upon oxygen incorporation has been studied by means of first-
principles calculations. Recent experimental observations of this so-called MAX phase (M …
principles calculations. Recent experimental observations of this so-called MAX phase (M …
Effect of particle size on hydrogen release from sodium alanate nanoparticles
T Mueller, G Ceder - ACS nano, 2010 - ACS Publications
Density functional theory and the cluster expansion method are used to model 2− 10 nm
sodium alanate (NaAlH4) nanoparticles and related decomposition products Na3AlH6, NaH …
sodium alanate (NaAlH4) nanoparticles and related decomposition products Na3AlH6, NaH …
Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1−x
Sub-stoichiometric interstitial compounds, including binary transition metal carbides (MC1−
x), maintain structural stability even if they accommodate abundant anion vacancies. This …
x), maintain structural stability even if they accommodate abundant anion vacancies. This …
Exact expressions for structure selection in cluster expansions
T Mueller, G Ceder - Physical Review B—Condensed Matter and Materials …, 2010 - APS
The cluster expansion has proven to be a valuable tool in materials science to predict
properties of configurationally ordered and disordered structures but the generation of …
properties of configurationally ordered and disordered structures but the generation of …
First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride
DA Andersson, PA Korzhavyi, B Johansson - Calphad, 2008 - Elsevier
In this paper we have used a combined first principles and Calphad approach to calculate
phase diagrams in the titanium–carbon–nitrogen system, with particular focus on the …
phase diagrams in the titanium–carbon–nitrogen system, with particular focus on the …
Cluster expansion by transfer learning for phase stability predictions
Recent progress towards universal machine-learned interatomic potentials holds
considerable promise for materials discovery. Yet the accuracy of these potentials for …
considerable promise for materials discovery. Yet the accuracy of these potentials for …
Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au–Pd, Cd–Pt …
G Trimarchi, A Zunger - Journal of Physics: Condensed Matter, 2008 - iopscience.iop.org
Two types of global space-group optimization (GSGO) problems can be recognized in binary
metallic alloys A q B 1− q:(i) configuration search problems, where the underlying crystal …
metallic alloys A q B 1− q:(i) configuration search problems, where the underlying crystal …
Cluster Expansion by Transfer Learning from Empirical Potentials
A Dana, L Mu, S Gelin, SB Sinnott, I Dabo - arXiv preprint arXiv …, 2023 - arxiv.org
Cluster expansions are effective and accurate representations of the potential energy
landscape of multicomponent crystalline solids. Notwithstanding advances in cluster …
landscape of multicomponent crystalline solids. Notwithstanding advances in cluster …
Structural and Thermodynamics Properties of TiC1−xNx–TiO1−xNx Solid Solutions: X‐ray Diffraction and First‐Principles Approaches
The structural properties and mixing thermodynamic of TiC 1− x N x and TiO 1− x N x (0≤
x≤ 1) solid solutions have been studied by X‐ray diffraction method and first‐principles …
x≤ 1) solid solutions have been studied by X‐ray diffraction method and first‐principles …