New criteria for predicting compositions with high glass-forming ability in Zr–Co–Al alloys

• Published in: Journal of non-crystalline solids Vol. 594; p. 121812
• Main Authors: Maiorova, A.V., Kulikova, T.V., Bykov, A.S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-10-2022
• Subjects: Associated solution; Bulk metallic glasses; Chemical interaction; Glass-forming ability; Zr–Co–Al alloys; Zr–Co–Al alloys; Glass-forming ability; Bulk metallic glasses; Chemical interaction; Associated solution
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2022.121812

•The range of Co-Zr-Al compositions with the best GFA was determined.•The composition Zr55Co29Al16 with the maximum critical diameter was identified.•The results obtained open up prospects for the development of reliable theoretical methods of new metallic glasses discovery.
We show that the widespread parameters PHS, PHSS and δ related with mixing enthalpy, mismatch entropy, configurational entropy and atom size difference do not provide proper prediction of the bulk metal glasses (BMGs) compositions with high glass-forming ability in Zr-Co-Al system. A new computational approach has been developed for the accurate determination of BMGs compositions having a maximum critical diameter (Dmax). Using new parameters ΘCo-Zr(xCo), ΘAl-Zr(xAl), the range of Co-Zr-Al compositions with the best GFA was determined and Zr55Co29Al16 composition with maximum Dmax was identified. The thermodynamic mixing functions (∆Gmix, ∆Hmix) for the glass-forming Zr-Co-Al system were calculated for the first time. The results obtained reveal a relationship between thermodynamic and geometric factors and open up prospects for the development of reliable theoretical methods for new metallic glasses discovery.