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Adaptive Strategies for Materials Design using Uncertainties

We compare several adaptive design strategies using a data set of 223 M(2)AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young’s (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two ma...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Balachandran, Prasanna V., Xue, Dezhen, Theiler, James, Hogden, John, Lookman, Turab
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4726355/
https://ncbi.nlm.nih.gov/pubmed/26792532
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep19660
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