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Integrated Computational Materials Engineering (Icme) Investigation Of Electrical Conductivity And Thermodynamic Stability For Precipitation Strengthened Al-Zn-Zr And Al-Zn-Ni Ternary Alloys, Oladeji Fadayomi
Dissertations, Master's Theses and Master's Reports
High electrical conductivity Al-Zn-TM (TM=Transition metals) alloys with improved mechanical properties and thermal resistance are developed with an integrated computational material engineering (ICME) strategy. From a series of ab initio density functional theory (DFT) simulations assessing combinations of ternary alloys, Al-Zn-Ni and Al-Zn-Zr are determined as alloys with relatively high electrical conductivity compared to several other ternary Al alloy combinations. The zero-temperature stable structure of precipitates formed in these alloys are determined from computed enthalpy of formation as L12, with particular focus of examining the influence of Zn on stabilizing the desired L12 precipitate phase.
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