The embrittlement of metals subjected to radiation is a long-standing problem in various applications including nuclear reactors. The formation of prismatic dislocation loops (dislocation loops whose Burgers vector has a component normal to their plane) is widely believed to be an important factor leading to radiation damage in metals. With the growing interest in nuclear energy, there is a compelling need to understand the properties of these defects and their influence on the structural properties of materials. This project undertakes a fundamental study through quantum mechanically informed calculations to probe into various aspects of prismatic dislocation loops, which include nucleation, growth and migration of these defects, and their influence on the structural properties of materials. In order to conduct these studies, the investigator will develop coarse-graining techniques that enable electronic structure calculations at macroscopic scales.
Development of the proposed coarse-graining techniques will bridge the materials science and mechanics viewpoints of materials behavior, which will have a transformative impact in facilitating the design and development of new multi-functional materials. The physical insights provided by this project can guide the design of new materials which provide enhanced performance under radiation exposed extreme thermo-mechanical environments. Moreover, this project will provide education and training for a diverse group of students in a highly interdisciplinary field on the interface of materials physics, applied mathematics, mechanics, and high-performance computing.
