Crystal mechanics-based thermo-elastic constitutive modeling of orthorhombic uranium using generalized spherical harmonics and first-order bounding theories

Marki, Russell E.; Brindley, Kyle A.; McCabe, Rodney J.; Knezevic, Marko

doi:10.1016/j.jnucmat.2021.153472

Title: Crystal mechanics-based thermo-elastic constitutive modeling of orthorhombic uranium using generalized spherical harmonics and first-order bounding theories

Journal Article · 19 December 2021 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2021.153472 · OSTI ID:1997178

Marki, Russell E. ^[1]; Brindley, Kyle A. ^[2]; McCabe, Rodney J. ^[2]; Knezevic, Marko ^[1]

Univ. of New Hampshire, Durham, NH (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

In earlier works, a mathematical procedure for invertible microstructure-property linkages was developed using computationally efficient spectral methods for polycrystalline cubic and hexagonal metals. This paper formulates such invertible microstructure–property linkages for orthorhombic polycrystalline metals relying on the generalized spherical harmonics (GSH) spectral basis. The procedure is used to compute property closures of orthorhombic polycrystals. The closures represent the complete set of theoretically possible combinations of effective properties for a selected material. The procedure relies on the first-order bounding theories and considers orientation distribution functions (ODFs) as the main microstructural descriptor influencing homogenized properties. Numerous examples of these closures involving second-rank thermal expansion and fourth-rank elastic stiffness tensorial properties over a broad range of temperatures are presented for α-uranium (α-U). In doing so, certain key properties of these closures are exploited to facilitate their computation with drastically reduced computational effort. Along with the recently developed GSH-based interpolation procedure for ODFs from coarsely spaced experimental measurement grids to finely spaced finite element mesh resolution grids presented in Barrett et al., the developed computationally efficient ODF-effective property linkages are used to establish a crystal mechanics-based simulation framework coupled with the finite element method (FEM). The ODF dependent thermal expansion and elastic stiffness tensors are efficiently calculated at every integration point and used by the FEM to predict the overall distortion of a hemispherical part made of α-U during heating. In conclusion, it is shown that the developed framework can be used to simulate microstructurally heterogeneous components under thermo-mechanical loadings in a computationally efficient manner.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1997178

Report Number(s):: LA-UR--21-22234

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 560; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Crystal mechanics-based thermo-elastic constitutive modeling of orthorhombic uranium using generalized spherical harmonics and first-order bounding theories

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