Bulk and point defect properties in -zr: uncertainty quantification on a semi-empirical potential

HIGHLIGHTS

• who: Alessandra Del Masto from the Centre Interdisciplinaire de Nanosciences de Marseille, CINaM, CNRS-Aix-Marseille Universitu00e9, Institut de Radioprotection et de Su00fbretu00e9 Nuclu00e9aire, IRSN, Saint Paul-Lez-Durance, France have published the research work: Bulk and Point Defect Properties in -Zr: Uncertainty Quantification on a Semi-Empirical Potential, in the Journal: (JOURNAL)
• what: In this work, we quantified the parametric uncertainties of an SMA potential used for the study of elastic constants and point defect energetics of u03b1-Zr, through an approach combining molecular dynamics, polynomial chaos expansion, sensitivity analysis, and Bayesian inference.
 



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