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.
Highlights
Background InformationThe basis on which all of the software packages utilized in this work (Thermo-Calc, JMatPro, Pandat, and TC-PRISMA) is that of the CALPHAD approach
Software may mistake a local equilibrium for a universal equilibrium
Since the original public release and publication of the Materials Genome Initiative (MGI) report already mentioned numerable subsequent publications attempting to incorporate the integrated computational materials (ICME) approach to materials research and design. Examples of such studies were introduced by a guest editor for a special issue of JOM: The Member Journal of The Minerals, Metals & Materials Society in an article titled “CALPHAD-Based Integrated Computational Materials
Summary
The basis on which all of the software packages utilized in this work (Thermo-Calc, JMatPro, Pandat, and TC-PRISMA) is that of the CALPHAD approach. Partial Gibbs energies can be calculated by creating electrochemical cells of binary and ternary systems so one may measure resulting electromotive forces Databases of these parameters are developed by various software companies and are typically the costliest part of a software package due to the extensive research that is required to build a complete database. Properties have been measured experimentally for various precipitates in various material types (i.e., aluminum alloys, titanium alloys, steels, etc.) for precipitates of various shapes and morphologies These data include the molar volume, the thermal conductivity, the Young’s modulus, and the Poisson’s ratio, which are calculated using basic pair-wise models for multicomponent systems. If the material is not recognized, semi-empirical approaches are used instead of the physical models, as highlighted in [19]
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