Materials Science Seminar: Studying the Enhanced Mechanical Properties of a Novel Group of Composites

Designing FeNiCr(CoCu) High Entropy Alloys Using Molecular Dynamics – Studying the Enhanced Mechanical Properties of a Novel Group of Composites

Leander Held
Materials Science and Engineering MS Candidate
School of Chemistry and Materials Science, RIT

Mr. Held will discuss research characterizing High-Entropy alloys in the FeNiCr(CoCu) family, using Molecular Dynamics in conjunction with a national laboratory to generate, optimize, and analyze tensile strength and other properties.

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Abstract:
High-Entropy Alloys (HEAs) are an emergent class of crystalline metals that have been shown to exhibit unique mechanical properties and high-temperature functionality. Their unusual composition – multiple principal elements in contrast to common alloys that use one principal element, such as iron in steel – results in a variety of useful, and in many cases unexpected characteristics. Due to their novelty and complexity, however, modern science has only scratched the surface of exploring the many possible groups of HEAs and their plethora of physical properties. This project, in partnership with experimentalists at the Idaho National Laboratory and machine learning scientists at the University of Utah, will focus on the FeNiCr(CoCu) family of HEAs. Through the use of Molecular Dynamics (MD), various incarnations of this alloy are generated, optimized, and analyzed. Two important quantities – the radial distribution function (RDF) and tensile strength (TS) – are calculated for each compound, and their values are compared as functions of temperature, complexity, chemical makeup, and crystalline orientation. The first major goal of this work is to verify the adherence of all generated lattices to one uniform crystal system. Further, this data is then used to predict the TS behavior of these solids, wherein data from other areas of this project is incorporated. Finally, these projections are tested through the use of stress-strain curves, which itself are used to lay the groundwork for future analyses. HEAs are promising next-generation alloys, but their dependence on a variety of intrinsic and environmental factors must be further understood to unlock their true potential.

Speaker Bio:
Leander is a graduate student in the Materials Science department with a Bachelor of Science in Physics. His research interests are centered on condensed matter physics, with specific focus on the design and testing of novel materials. Using Molecular Dynamics simulations, he is analyzing the physical behavior of next-generation High Entropy Alloys (HEAs) by studying trends in tensile strength and structural stability on a project in collaboration with Idaho National Laboratory. Outside of the lab, he enjoys playing sports and enjoying the outdoors with his friends. In the future, he will be pursuing a PhD in physics at UC Berkeley with the hopes of continuing his research in novel materials.

Intended Audience:
Undergraduates, graduates, and experts. Those with interest in the topic.

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