Online simulation powered learning modules for materials science
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MRS Advances © 2019 Materials Research Society DOI: 10.1557/adv.2019.287
ONLINE SIMULATION LEARNING MODULES FOR MSE
Online simulation powered learning modules for materials science Samuel Temple Reeve1, David M. Guzman2, Lorena Alzate-Vargas3, Benjamin Haley3, Peilin Liao3, and Alejandro Strachan3 1
Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA 94550
2 Condensed Matter Physics & Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973
3
School of Materials Engineering and Birck Nanotechnology Center, Purdue University,West Lafayette, Indiana 47906, USA
Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these tools have a significant pedagogical potential. We describe a set of online simulation tools and learning modules designed to help students explore important concepts in materials science where hands-on activities with high-fidelity simulations can provide insight not easily acquired otherwise. The online tools, which involve density functional theory and molecular dynamics simulations, have been designed with non-expert end-users in mind and only a few clicks are required to perform most simulations, yet they are powered by research-grade codes and expert users can access advanced options. All tools and modules are available for online simulation in nanoHUB.org and access is open and free of charge. Importantly, instructors and students do not need to download or install any software. The learning modules cover a range of topics from electronic structure of crystals and doping, plastic deformation in metals, and physical properties of polymers. These modules have been used in several core undergraduate courses at Purdue’s School of Materials Engineering, they are self contained, and are easy to incorporate into existing classes.
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INTRODUCTION: Simulation tools spanning scales from electrons to structures are becoming an equal partner to experiments and theory in the field of materials science and engineering. Integrated computational materials engineering (ICME) has emerged as an important sub-field [1] and the US Materials Genome Initiative [2] calls for the use of simulation and data tools together with experiments to reduce the cost and time associated with the introduction of new materials. While the importance of simulations in materials research and development is beyond dispute, their power as a pedagogical tool has been not been exploited to the same degree. Two national surveys, published one year and ten years ago, detail the awareness, attitudes, and implementations of computational materials science and engineering (CMSE) in the classroom [3], [4]. While familiarity and degree to whi
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