Prof. Garritt J. Tucker and members of his Computational Materials Science and Design (CMSD) research group are working with a team of scientists in the Institute for Materials Science (IMS) at Los Alamos National Laboratory to investigate the fundamental mechanisms and defects that cause engineering materials to fail in extreme environments.

The project team will develop a new multiscale computational framework that can model materials at the macroscale, while capturing important features and mechanics at the nanoscale. These new models and physical insights will guide the design of high-performance materials with microstructures that are tailored to specific applications in extreme environments.

To accomplish these objectives, Tucker and CMSD researchers Dr. Ankit Gupta and Jacob Tavenner (PhD candidate) will use molecular dynamics – a simulation method used to model the dynamical movement of atoms and molecules – to predict how microstructural changes will affect stability and ultimately the initiation of failure. They will also enhance the data analysis techniques they have already developed to link atomic to continuum scales for improved materials engineering.

By combining high-dimensional structural descriptors, or “fingerprints,” for microstructure interfaces with machine learning techniques, they will be able to discover new structure-property relationships and generate a multifaceted library of interfacial structures and properties. This work will overcome limitations in existing modeling and simulation approaches, which lack accurate descriptions of interfaces such as grain boundaries and how they interact with alloying elements. It will also answer questions regarding the activation of nanoscale deformation mechanisms and how they interact with interfaces to govern material behavior.

What excites Tucker about this work is that it will make it possible for scientists to engineer and tailor materials from the bottom up with the properties needed for specific applications. “Once we refine the models, we can do virtual experiments that are out of reach of current technologies,” Tucker said. “We’ll be able to uncover material behaviors via simulation that we could not yet realize through experimentation.”

This work stems from Tucker’s Distinguished Faculty Scholar award from IMS as well as from work that Jacob Tavenner did as part of a recent summer internship at Los Alamos.