|About this Abstract
||MS&T21: Materials Science & Technology
||Nucleation of Solid-State Phase Transformations
||Identification of Critical Nucleation Events by the Gromov-Wasserstein Distance
||Jeremy K. Mason, Sakura Kawano
|On-Site Speaker (Planned)
||Jeremy K. Mason
While molecular dynamic simulations of solid-state transformations are relatively routine, it is often unclear how to identify the critical nucleation event. This is particularly true when the relevant phases have anything other than the simplest crystal structures. An algorithm for the automated classification of local atomic environments is proposed that is robust to thermal fluctuations, atomic-scale defects, and allows for an arbitrary number of chemical species. A distance function is defined on the set of all local atomic environments with the specified radius, allowing the comparison of a simulated local atomic environment with arbitrary user-specified ones. If these are selected to be the initial and final phases, the user is not only able to identify atoms participating in the critical nucleation event, but characterize the extent to which they resemble atoms in one phase or another. The technique is applied to follow the transformation from cubic to monoclinic zirconia.