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Development of a Molecular Dynamics Simulation Lab on nanoHUB to Enhance Student Understanding of the Atomic Nature of Plastic Deformation

Prof Tanya A. Faltens and Prof Alejandro Strachan | School of Materials Engineering and Network for Computational Nanotechnology, Purdue University, USA

Development of a Molecular Dynamics Simulation Lab on nanoHUB to Enhance Student Understanding of the Atomic Nature of Plastic Deformation

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nanoHUB.org is an open-access science gateway that enables dissemination of simulation tools to wide audiences. Complete learning packages that include simulations and associated lesson content, such as lectures and assignments, are freely available, and entire classrooms of students can simultaneously run simulations. These simulation tools can serve several purposes, from prediction of properties to visualization of the invisible. While visualization and virtual experimentation promise to help students learn concepts and develop intuition about atomic-level processes, novice users may glean different understandings from those that are apparent to expert users. In this work, we describe the development of a hybrid laboratory assignment consisting of both a nanowire tensile test simulation run via nanoHUB.org and a physical tensile test using copper and brass samples in a load frame, that is used to teach second-year materials engineering students at Purdue about the atomic nature of plastic deformation. The nanowire simulation uses molecular dynamics to create interactive snapshots of the nanowire throughout the tensile test, from its original undeformed crystal structure through stages of deformation, along with graphs and numerical data of the nanowire's energy, temperature, and stress tensors as a function of time. Students use this output to answer laboratory questions and prepare a laboratory report. Analysis of students' laboratory reports and exams revealed concepts that students struggle with, and it was clear that the hybrid lab has not yet realized an optimal impact on students' learning. Based on this study, revisions of the lab have been recommended and will be presented here. Additionally, we have worked with experts in engineering education to create a new framework, based on principles of curriculum design, for integrating research-grade simulation tools into engineering lessons. This framework should be useful to other engineering educators who would like to effectively incorporate research grade-simulations into their existing courses.