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About this Abstract
Meeting	2024 TMS Annual Meeting & Exhibition
Symposium	Computational Discovery and Design of Materials
Presentation Title	Microstructure-sensitive Calculations of Metal Nanocomposite Electrical Conductivity
Author(s)	William E. Frazier, Aditya K Nittala, Nicole R Overman, Hrishikesh Das, Christopher B Smith, Keerti S Kappagantula
On-Site Speaker (Planned)	William E. Frazier
Abstract Scope	Recent literature on copper/graphene (Cu-Gr) composites indicates graphene additions can improve the conductive properties of polycrystalline copper. To ascertain the significance of these additions and disambiguate their contribution from microstructure, we have developed a finite difference-based calculation of electrical conductivity as a function of microstructure. Aside from the influence of grain size, texture, and dislocation density, a parameter study evaluated the effect of embedded intergranular and intragranular graphene on the associated change in net electrical conductivity. Calculations indicate that high grain boundary coverage with graphene could appreciably increase the composite bulk electrical conductivity. This improvement in conductivity increased with decreasing grain size. Intragranular graphene yielded smaller improvements to net conductivity that increased with increasing graphene additions. Twinning slightly improved net electrical conductivity for microstructures of equivalent average grain diameter. Simulation predictions were consistent with conductivity measurements performed on fabricated Cu-Gr nanocomposites, which has served to validate our approach thus far.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Electronic Materials, Modeling and Simulation

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