Investigation of δ zirconium hydride morphology in a single crystal using quantitative phase field simulations supported by experiments

Simon, Pierre-Clement A.; Aagesen, Jr., Larry Kenneth; Jokisaari, Andrea M.; Chen, Long-Qing; Daymond, Mark R.; Motta, Arthur T.; Tonks, Michael R.

doi:10.1016/j.jnucmat.2021.153303

Title: Investigation of δ zirconium hydride morphology in a single crystal using quantitative phase field simulations supported by experiments

Journal Article · 16 September 2021 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2021.153303 · OSTI ID:1907600

^[1];

^[2];

^[2]; Chen, Long-Qing ^[3]; Daymond, Mark R. ^[4]; Motta, Arthur T. ^[3]; Tonks, Michael R. ^[5]

Pennsylvania State Univ., University Park, PA (United States); Idaho National Lab. (INL), Idaho Falls, ID (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Pennsylvania State Univ., University Park, PA (United States)
Queen's Univ., Kingston, ON (Canada)
Univ. of Florida, Gainesville, FL (United States)

In light water nuclear reactors, waterside corrosion of the cladding material leads to the production of hydrogen, a fraction of which is picked up by the zirconium cladding and precipitates into brittle hydride particles. These nanoscale hydride particles aggregate into mesoscale hydride clusters. The principal stacking direction of the nanoscale hydrides precipitated in the cladding tube changes from circumferential in the absence of applied stress to radial under circumferential applied stress. A quantitative phase field model has been developed to predict the hydride morphology observed experimentally and identify the mechanisms responsible for nanoscale hydride stacking. The model focuses on nanoscale hydride precipitation in a single zirconium grain with a detailed description of the anisotropic elastic contribution. The model predictions concerning the shape, orientation, and stacking behavior of nanoscale hydride are analyzed and compared with experimental observations. The model accurately accounts for the experimentally observed elongated nanoscale hydride shape and the stacking of hydrides along the basal plane of the hexagonal zirconium matrix. When investigating the role of applied stress in hydride morphology, the model challenges some of the mechanisms previously proposed to explain hydride reorientation. Finally, although hydride reorientation has been hypothesized to be caused by a change in nanoscale hydride shape, the current study shows that these mechanisms are unlikely to occur.

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Nuclear Energy University Program (NEUP); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1907600

Report Number(s):: INL/JOU-22-68792-Rev001

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 557; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Phase-field models in materials science Steinbach, Ingo Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 7 https://doi.org/10.1088/0965-0393/17/7/073001	journal	July 2009
Evaluation of interfacial excess contributions in different phase-field models for elastically inhomogeneous systems Durga, A.; Wollants, P.; Moelans, N. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 5 https://doi.org/10.1088/0965-0393/21/5/055018	journal	June 2013
Single-Crystal Elastic Moduli and the hcp → bcc Transformation in Ti, Zr, and Hf Fisher, E. S.; Renken, C. J. Physical Review, Vol. 135, Issue 2A https://doi.org/10.1103/PhysRev.135.A482	journal	July 1964
Phase-field model for isothermal phase transitions in binary alloys Wheeler, A. A.; Boettinger, W. J.; McFadden, G. B. Physical Review A, Vol. 45, Issue 10 https://doi.org/10.1103/PhysRevA.45.7424	journal	May 1992
Computer simulation of the domain dynamics of a quenched system with a large number of nonconserved order parameters: The grain-growth kinetics Chen, Long-Qing; Yang, Wei Physical Review B, Vol. 50, Issue 21 https://doi.org/10.1103/PhysRevB.50.15752	journal	December 1994
Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems Moelans, N.; Blanpain, B.; Wollants, P. Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.024113	journal	July 2008
Phase-field model for binary alloys Kim, Seong Gyoon; Kim, Won Tae; Suzuki, Toshio Physical Review E, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevE.60.7186	journal	December 1999
Unified derivation of phase-field models for alloy solidification from a grand-potential functional Plapp, Mathis Physical Review E, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevE.84.031601	journal	September 2011
Grand-potential formulation for multicomponent phase transformations combined with thin-interface asymptotics of the double-obstacle potential Choudhury, Abhik; Nestler, Britta Physical Review E, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevE.85.021602	journal	February 2012
Grand-potential-based phase-field model for multiple phases, grains, and chemical components Aagesen, Larry K.; Gao, Yipeng; Schwen, Daniel Physical Review E, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevE.98.023309	journal	August 2018
Phase-Field Models for Microstructure Evolution Chen, Long-Qing Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112001.132041	journal	August 2002
Characterization of Zirconium Hydrides and Phase Field Approach to a Mesoscopic-Scale Modeling of Their Precipitation Zhao, Z.; Blat-Yrieix, M.; Morniroli, J. -P. Journal of ASTM International, Vol. 5, Issue 3 https://doi.org/10.1520/JAI101161	journal	January 2008

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