Statistical data set for first-principles calculations of stacking fault energies in an AlNbTaTiV high entropy alloy

Abstract

High-entropy alloys (HEA), a new class of engineering alloy, are characterized by high concentrations of multiple main elements. These alloys have revealed a vast and largely unexplored compositional space that gives substantial promise for the discovery of new and interesting alloys and properties. In this data article, calculated data and applied inferential statistics are given for six structures related to the calculation of stacking fault energy in a refractory AlNbTaTiV BCC high-entropy alloy (HEA). Global populations of 120 atomic permutations of a special quasirandom structure are calculated for four of the six structures, and a complete statistical inference analysis is performed. Partial sample distributions are created for two of the six structures, and the trends and statistical parameters of the unknown global populations are predicted. The dataset refers to the research article “Stacking fault energies on the {112} planes of an AlNbTaTiV BCC high-entropy alloy from first-principles calculations, analyzed with inferential statistics” by Strother and Hargather [1].

Keywords

• Body centered cubic
• Stacking faults
• Deformation
• High entropy alloys
• Density functional theory