MSE Colloquium: Christopher Taylor, First-principles theory, modeling and simulation for corrosion and interfacial science

Technical Staff Member, Materials Science & Technology Division, Los Alamos National Laboratory

Abstract

Advanced in modeling and simulation capabilities over the past few decades has allowed first-principles models based on the fundamentals of atomic interactions to be applied to more and more complex situations. Whereas first-principles models were for a long time confined only to molecules or idealized solids, nowadays it is commonplace for first-principles models to be applied to interfaces and defects in materials, and systems comprised of tens to thousands of molecules. With this opportunity, however, there also come challenges. I present in this talk examples of how first-principles models have been applied to the science of corrosion, and discuss the two key classes of challenge facing the application of first-principles models to problems in the physical sciences and engineering. Examples will be drawn from the classes of problems that deal with the oxidation and dissolution of materials. I will discuss modeling approaches that consist of electronic structure based methods, embedded atom method interatomic potentials, and reactive force field techniques.

Bio

Christopher Taylor graduated with a Bsc(Hons) in Chemistry from the University of Western Australia, with Honors thesis work being performed in Theoretical Chemistry with Prof. Dylan Jayatilaka. After obtaining a MS in Chemistry with a focus on homogeneous catalysis (Prof. Tom Cundari, U. Memphis), Taylor completed his graduated studies with Prof. Kelly and Neurock in Engineering Physics, focusing on the development of first-principles methods for studying electrochemical corrosion for his Ph.D. dissertation (U. Virginia). Since then Taylor has been working at Los Alamos National Laboratory, initially working with Scott Lillard (now Prof at Akron U), where he has being working with his team of postdocs and students to continue to develop and apply the theoretical toolkit necessary to explore corrosion and related electrochemical processes using first-principles (atomistic) modeling and simulation. Taylor has applied these tools to solve problems in the fields of nuclear energy, waste disposition, stockpile stewardship, and fuel cell electrocatalysis.