MMAE Seminar - Computational Design of Materials
Armour College of Engineering's Mechanical, Materials & Aerospace Engineering Department will welcome Dr. Samrat Choudhury, a staff scientist at the Los Alamos National Laboratory, to campus on Monday, April 20th, to present his lecture, Computational Design of Materials.
Abstract
Properties of materials are dictated by complex phenomena occurring at many different length scales. Over the past few decades, various computational techniques, ranging from atomistic to continuum level, have emerged as powerful tools to obtain deeper insight into material phenomena occurring over various lengths and time scales.
This presentation will start by providing an overview of the application of different computational tools in designing novel materials. Later, results from ab initio (a simulation tool based on quantum mechanics) calculations in designing novel high-temperature alloys for potential structural application in the next generation of nuclear reactors will be presented. In particular, the role of defects and interfaces on material properties will be emphasized. It will be shown that the properties of these alloys can be manipulated by controlling the externally applied oxygen partial pressure. Further, the corresponding implications of the radiation resistance of these alloys will be discussed.
Finally, the possibility of applying a multi-length and time-scale computational approach to designing novel materials will be discussed. It will be shown that the atomistically informed phase-field model (a microstructural-level computational tool) can provide a computational-based approach to predicting microstructure and materials properties at the continuum level with minimal experimental inputs.
Biography
Dr. Samrat Choudhury is a staff scientist at the Los Alamos National Laboratory. Dr. Choudhury graduated with a PhD in Materials Science and Engineering from Pennsylvania State University (PSU) in 2008, having worked with Prof. Long-Qing Chen on phase-field simulations of ferroelectric materials. After a postdoc at the University of Wisconsin working on ab-initio-based multi-scale diffusion modeling in Fe-Cr-Ni Alloys, he joined Los Alamos National Laboratory as a Director’s Postdoctoral Fellow in 2010. At Los Alamos, his research focuses on understanding complex interfaces' structure and chemistry using a multi-length scale computational approach. Among other awards, Dr. Choudhury has received the TMS Young Leader Award, the Materials Research Society Graduate Student Award, and the Annual Acta Materialia Student Paper Award.