Abstract Scope |
Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly, away from the grain boundaries, influencing boundary behavior, stability, and materials properties. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain elusive. Thus, computational modeling techniques such as density function theory, molecular dynamics, phase field, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. These computational methods offer the ability to explore the formation mechanisms of grain-boundary segregation and provide insights into solutions to controlling microstructure. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |