Title: First principles modeling of materials: novel electronics, ultra-low stiffness metals and open cloud computing in nanoHUB

Join Zoom: https://purdue-edu.zoom.us/j/91754078808

Abstract: First principles-based modeling and data science are playing an increasingly important role in the design and understanding of new materials and devices for a range of applications. I will discuss recent progress in our group on the application of these tools in materials of technological interest and efforts on cyber-infrastructure aimed at making these tools universally accessible and useful.

I will discuss recent applications of molecular dynamics (MD) simulations to materials science problems, from revealing the molecular mechanisms behind the formation of fibrils in polymers to the operation of nanoscale resistance switching devices of for nanoelectronics. The latter are enabled by a new model to describe the effect of an external electrochemical potential in MD simulations and, thus, electrochemical reactions. The simulations predict the ultrafast switching observed experimentally and provide new insight into the atomistic mechanisms behind the development and dissolution of stable conducting filaments both in electrochemical metallic cells and valence change devices.

I will also discuss the use of data science tools in the field of materials science. Specifically, I will discuss the combination of multi-fidelity experiments and physics-based modeling with machine learning tools with the ultimate goal of designing refractory complex concentrated alloys with unprecedented combination of high-temperature strength and oxidation resistance. Specifically, I will discuss the integration of information from disparate sources and with different uncertainties into predictive models and the use of surrogate models to reduce the number of full-scale experiments required.

Finally, I will also describe recent developments in nanoHUB, an open cyberinfrastructure for cloud scientific computing that seeks to maximize the impact of simulation tools and data. Tool developers can make their products easily available to end users and these educators, students, and researchers can access apps and tools directly from their web-browsers or tablets without downloading or installing any software. With a short tutorial, I will exemplify how nanoHUB is being used in education and research and how its cyberinfrastructure can enhance the impact of simulations in science and engineering.

Bio:  Alejandro Strachan is a Professor of Materials Engineering at Purdue University and the Deputy Director of the Purdue’s Center for Predictive Materials and Devices (c-PRIMED) and of NSF’s Network for Computational Nanotechnology. Before joining Purdue, he was a Staff Member in the Theoretical Division of Los Alamos National Laboratory and worked as a Postdoctoral Scholar and Scientist at Caltech. He received a Ph.D. in Physics from the University of Buenos Aires, Argentina, in 1999. Among other recognitions, Prof. Strachan was named a Purdue University Faculty Scholar (2012-2017), received the Early Career Faculty Fellow Award from TMS in 2009 and the Schuhmann Best Undergraduate Teacher Award from the School of Materials Engineering, Purdue University in 2007. Prof. Strachan’s research focuses on the development of predictive atomistic and molecular simulation methodologies to describe materials from first principles, their application to problems of technological importance and quantification of associated uncertainties. Application areas of interest include: coupled electronic, chemical and thermo-mechanical processes in devices of interest for nanoelectronics and energy as well as polymers and their composites, molecular solids and active materials, including shape memory and high-energy density materials