On the Elemental Impact Factor, a Method to Determine an Alloy’s Compositional Influences upon Phase Stability and Metallurgical Material Properties

Abstract

Design-driven materials engineering is gaining wider acceptance with the advancement and refinement of commercially available thermodynamic software as well as enhanced computing power. Computationally designed materials are a significant improvement over the more common and resource-intensive experimental approach to materials design by way of trial and error. While not entirely eliminating experimental methods for alloy design, thermodynamic and kinetic models provide accurate predictions of phases within a given alloy, which enables material properties to be calculated. Accordingly, the present paper introduces a new technique that offers a systematic method of material design by way of utilizing commercial computational software, which has been termed the elemental impact factor. In turn, the present manuscript considers Al 6061 as a proof-of-concept metallic alloy system for elemental impact factor substantiation. Effects of chemical composition on resultant equilibrium and metastable material phases as well as properties can be efficiently assessed with the elemental impact factor framework for metallurgical materials design. Desired phases or properties may be produced by adding elements with a positive elemental impact factor, while deleterious phases or undesired properties may be reduced by adding elements with a negative elemental impact factor. Therefore, the elemental impact factor methodology was presented and then demonstrated herein with examples that showcase the technique’s potential applications and utility for integrated structure-processing-property-performance analysis.