|About this Abstract
||MS&T23: Materials Science & Technology
||Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
||Characterization of Grain Boundary Phase Transformations
||Ian Winter, Robert Rudd, Tomas Oppelstrup, Timofey Frolov
|On-Site Speaker (Planned)
Grain boundaries greatly influence many properties of engineering materials. Accurate prediction of their structure and possible transitions using atomistic modeling is important for strategies that aim to improve properties of materials. Recent years have seen a rapid growth of evidence suggesting that materials interfaces are capable of first-order structural transformations in which the interface properties undergo discontinuous changes and have raised fundamental questions concerning the atomic structures and kinetic properties of these interface phases. In this work, we model grain boundary phase transformations in crystalline systems. We introduce a new method to characterize the dislocation content of grain boundaries, which can enable studies of grain boundary phase transformation kinetics. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2022-1056 A).