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Johnson, Oliver K.

Publications and source records attributed to Johnson, Oliver K..

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Insights into factors that affect non-Arrhenius migration of a simulated incoherent Σ3 grain boundary

Non-Arrhenius grain boundary migration, sometimes referred to as antithermal migration where temperature and GB velocity values are inversely related to each other, is examined in an incoherent twin Σ3 [111] 60° (11 8 5) nickel grain boundary. Molecular dynamics is used to simulate migration and examine the effect of various factors on the migration, including interatomic potential, system size, driving force, and variation of atomic grain boundary structure. A classical model for grain boundary migration, in its unsimplified form, is used to analyze the results. The grain boundaries exhibit migration mechanisms with very low apparent barrier heights to migration. As a result, the boundaries migrate quickly but exhibit a velocity saturation similar to that of dislocations. Furthermore, the various interatomic potentials exhibit different migration velocities, but their similarities suggest they all predict similar overall behaviors of migration. The variation of atomic structure in the same incoherent twin grain boundary leads to diverse behaviors with barrier heights that vary from non-Arrhenius to Arrhenius migration. Facet nucleation is confirmed not to be a requirement for this boundary based on an examination of simulation cell size; however, the presence and/or interaction between numerous facets does suggest a slowing and increased barrier height to migration for larger boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration

Observations of microstructural coarsening at cryogenic temperatures, as well as numerous simulations of grain boundary motion that show faster migration at low temperature than at high temperature, have been troubling because they do not follow the expected Arrhenius behavior. This work demonstrates that classical equations, that are not simplified, account for all these oddities and demonstrate that non-Arrhenius behavior can emerge from thermally activated processes. According to this classical model, this occurs when the intrinsic barrier energies of the processes become small, allowing activation at cryogenic temperatures. Additional thermal energy then allows the low energy process to proceed in reverse, so increasing temperature only serves to frustrate the forward motion. This classical form is shown to reconcile and describe a variety of diverse grain boundary migration observations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques

In this paper, the relationship between grain boundary crystallography and grain boundary atomic structure is examined, using [100] - symmetric tilt grain boundaries in nickel. The structural unit model is used as a benchmark to evaluate the atomic structure description capacities of an emerging structural descriptor, the local environment representation, which itself is a refinement of the Smooth Overlap of Atomic Positions (SOAP) descriptor. We show that the local environment representation encodes both the information of the structural unit model and additional information, such as distortion in the structural units and the arrangement of the structural units at the interface. The use of the local environment representation permits the use of a visualization tool known as SPRING to represent structural similarities between grain boundaries. With the SPRING representation, we produce objective evidence of a relationship between crystallography and atomic structure, at least for [100] - symmetric tilt grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An efficient algorithm for generating diverse microstructure sets and delineating properties closures

Properties closures delineate the theoretical objective space for materials design problems, allowing designers to make informed trade-offs between competing constraints and target properties. In this paper, we present a new algorithm called hierarchical simplex sampling (HSS) that approximates properties closures more efficiently and faithfully than traditional optimization based approaches. By construction, HSS generates samples of microstructure statistics that span the corresponding microstructure hull. As a result, we also find that HSS can be coupled with synthetic polycrystal generation software to generate diverse sets of microstructures for subsequent mesoscale simulations. Finally, by more broadly sampling the space of possible microstructures, it is anticipated that such diverse microstructure sets will expand our understanding of the influence of microstructure on macroscale effective properties and inform the construction of higher-fidelity mesoscale structure-property models.

36 MATERIALS SCIENCE↗