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Meeting MS&T21: Materials Science & Technology
Symposium Nucleation of Solid-State Phase Transformations
Presentation Title Identification of Critical Nucleation Events by the Gromov-Wasserstein Distance
Author(s) Jeremy K. Mason, Sakura Kawano
On-Site Speaker (Planned) Jeremy K. Mason
Abstract Scope 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.
Proceedings Inclusion? Undecided


3-dimensional Observation of Bainite from Austenite Grain Boundary in 0.6wt% Carbon Steel.
Critical Nuclei at Hetero-phase Interfaces
Effect of Cooling Rate and Austenitic Grain Size on the Austenite Decomposition Kinetics in a Low- carbon Steel
Formation of the γ’’’-Ni2(Cr, Mo, W) Phase during Two-step Heat Treatment in Haynes® 244® Alloy
Identification of Critical Nucleation Events by the Gromov-Wasserstein Distance
Investigation of Nucleation Mechanisms Associated with the Formation of Coprecipitates in Ni-based Superalloys
Modeling Microstructure Evolution Using the Steepest-entropy-ascent Quantum Thermodynamic Framework
Observing the Solid-state Processes under Additive Manufacturing Conditions Inside the TEM
P1-28: Structure Influenced Rapid Hydrogenation Using Metal-acid Contacts on Crystallographically Oriented VO2 Thin Films

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