Structural dependency of some multiple principal component alloys with the Thomas-Fermi-Dirac electron density. (15th March 2018)

• Record Type: Journal Article
• Authors: Leong, Zhaoyuan; Todd, Iain; Goodall, Russell
• Is Part Of: Scripta materialia. Number 146(2018)
• Page Start: 95
• Page End: 99
• Publication Date: 2018-03-15
• Subjects: High-entropy alloys -- XRD -- Electron density -- Thomas-Fermi-Dirac -- Runge-Kutta; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2017.11.002
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: The interplay between semi-empirical parameters for multi-principle-component alloy (or High-entropy alloy) phase prediction may be partly attributed to deviations in the Miedema mixing enthalpy from quantum principles. Thus, the electron density, n ( r ws ) is investigated using a Runge-Kutta solution of the Thomas-Fermi-Dirac equation from Wigner-Seitz radius values approximated experimentally from the weighted mean volume-per-atom, following the fraction of each phase present. The results show that 1) Phase stability may be affected by alloy periodicity; and 2) A rapid drop of n ( r ws ) is observed even when small amounts of the complex phase are detected, < 1%), indicating the importance of understanding electronic effects. Graphical abstract: Image 1