Evolution of an approach to the modeling of zirconium hydrides morphology based on Monte-Carlo method in 3D representation

T.N. Aliev, M.Y. Kolesnik ORCID logo show affiliations and emails
Received 08 February 2023; Accepted 16 March 2023;
Citation: T.N. Aliev, M.Y. Kolesnik. Evolution of an approach to the modeling of zirconium hydrides morphology based on Monte-Carlo method in 3D representation. Lett. Mater., 2023, 13(2) 143-148
BibTex   https://doi.org/10.22226/2410-3535-2023-2-143-148

Abstract

Simulation of hydrides’ morphology in zirconium in 3D representation assuming classical heterogenous nucleation and diffusion growth with taking into account the mutual influence of neighbors.The paper describes a new computational module which simulates the zirconium hydride morphology in 3D representation. Hydrides are assumed to be discs with two possible orientations in perpendicular planes. We describe nucleation based on the classical theory of the heterogeneous nucleation on crystal lattice defects. Spatial and energy distributions of the defects can be predefined based on microstructural data. To describe the growth of zirconium hydrides and “competition” between them as sinks for hydrogen, we apply Voronoi tessellation of hydride centers. The growth of any hydride is provided by hydrogen from its Voronoi cell. Serial calculations allow us to obtain statistical parameters (mean and variance) based on Monte-Carlo method for any morphology metrics.

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Funding

1. Russian Foundation for Basic Research - 19-32-60031