Development of a grain growth model for U3Si2 using experimental data, phase field simulation and molecular dynamics

Cheniour, Amani; Tonks, Michael; Gong, Bowen; Yao, Tiankai; He, Lingfeng; Harp, Jason; Beeler, Benjamin; Zhang, Yongfeng; Lian, Jie

doi:10.1016/j.jnucmat.2020.152069

Cited by 20 publications

(11 citation statements)

References 29 publications

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“…The geometry of the rodlet is represented using a 2D-RZ axisymmetric assumption with a smeared fuel pellet column (i.e., dishes and chamfers are not explicitly modeled). Given that the thermal conductivity of U 3 Si 2 is so high [20] and the athermal term in equations 3.4-3.6 is so small, virtually no creep is observed at nominal operating linear powers (e.g., [20][21][22][23][24][25] kW/m). Thus, in this study, the linear power supplied to the fuel is ramped up over 10,000 seconds from 0 to 35 kW/m and held for ∼2.54 years to observe a still, minute effect due to creep.…”

Section: Fission Gas Behavior Updatesmentioning

confidence: 99%

“…Further details on the form of the equations and the determination of their uncertainty can be found in [2]. It should be noted that, based on [24] that grain growth of U 3 Si 2 can be ignored. In addition, since the mechanism of densification will be different in U 3 Si 2 compared to UO 2 it was neglected in this study, contrary to previous investigations [2,25].…”

Section: Validationmentioning

confidence: 99%

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BISON Development and Validation for Priority LWR-ATF concepts

Gamble

Pastore

Cooper

2020

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Over the years, the Nuclear Energy Advanced Modeling and Simulation (NEAMS) (2015-2018, 2020) and Consortium for Advanced Simulation of Light Water Reactors (CASL) (2019) programs have provided support for the development of accident tolerant fuel (ATF) material models in the BISON fuel performance code. Since the beginning, the goal has been to utilize a multiscale modeling approach to gain a physical understanding of the fuel concepts of interest and develop mechanistic models in the absence of a large amount of experimental data. This work builds upon that of previous years. In particular, we present newly updated fission gas release models for both gas behavior in both Cr 2 O 3-doped UO 2 and U 3 Si 2 fuels, as well as a new creep model for U 3 Si 2. The validation exercises completed last year are revisited with the latest models and the results updated. A brief summary of recent modeling activities regarding FeCrAl cladding is also provided.

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Section: Fission Gas Behavior Updatesmentioning

confidence: 99%

Section: Validationmentioning

confidence: 99%

BISON Development and Validation for Priority LWR-ATF concepts

Gamble

Pastore

Cooper

2020

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“…According to experimental data and molecular dynamics (M.D.) simulation results (Beeler et al, 2019), Cheniour et al (2020) set up a phasefield model and investigated how grain size changes with time under ideal circumstances by giving a quantitative relationship. Nevertheless, how the microstructure evolves and whether an underlying mechanism dominates this process remain unknown.…”

Section: Introductionmentioning

confidence: 99%

Phase-field simulation of grain nucleation, growth, and Rayleigh distribution of U3Si2 nuclear fuel

Zhao²,

Xin³

et al. 2023

Front. Energy Res.

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U3Si2 is a potential accident-tolerant fuel (ATF) due to its high thermal conductivity and uranium density relative to UO2. The grain size and distribution play an essential role in the service performance of U3Si2. However, the grain evolution is quite complicated and remains unclear, which limits further application of U3Si2 in the ATF assembly. In the present work, a phase-field model is employed to investigate the nucleation and growth of grains in U3Si2. Our results show that the number of grains rises rapidly at the nucleation stage until they occupy the whole system. After that, the grain radius and area continue to grow, and the grain number decays. The grain area increases in time according to the linear law, while the mean grain radius increases with time in a power law form with the scaling growth exponent z = 0.42, which is quite close to the theoretically predicted value. Finally, we performed statistical analysis and found that the grain size evolution of U3Si2 obeys Rayleigh distribution. Our simulation not only elucidates the nucleation and evolution of grains in U3Si2 during the thermal treatment process unambiguously but also provides a fundamental study on the investigation of grain growth, subdivision, and even amorphization in the irradiated condition, which is very important for U3Si2 used as ATF in the light water reactor.

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“…PFM uses a series of free energy functionals and kinetic governing equations to continuously describe the evolution of order parameters, including phase fraction, grain orientation, chemical component and so on, without tracking the location of interfaces. For nuclear fuels and cladding materials, the phase field method has been applied not only to the simulation of fabrication processes (Guo et al, 2018), but also to the modeling of damage and defect evolution after irradiation Liang et al, 2018;Tonks et al, 2018;Cheniour et al, 2020), including bubble evolution, void formation and evolution, pore migration, interstitial loop growth and sink strength, segregation and precipitation. Although, at present, many of phase field simulations should be called qualitative or semi-quantitative, there has been an irreversible trend of gradually transitioning from qualitative PFMs to quantitative models aiming for systemspecific predictive power (Tonks and Aagesen, 2019;Konings and Stoller, 2020).…”

Section: Introductionmentioning

confidence: 99%

“…To this end, several major difficulties need to be overcome, including the inclusion of multiple physical mechanisms, accurate acquisition of model parameters, phase field programming and other computational efficiency issues (Tonks and Aagesen, 2019). At present, there are not many quantitative phase field simulations in the field of nuclear materials, which mainly focus on the microstructural evolution that do not involve complex phase transitions, such as grain growth in nuclear fuels (Ahmed et al, 2014;Mei et al, 2016;Cheniour et al, 2020) and radiation-induced segregation in Fe-Cr binary alloy (Piochaud et al, 2016), etc. The common feature of these simulations is that the input parameters of the phase fields are mainly low-scale parameters, such as lattice constants, elastic constants, interface energy and atomic mobility, which can be directly calculated by DFT or MD.…”

Section: Introductionmentioning

confidence: 99%

Development of a Phase Field Tool Coupling With Thermodynamic Data for Microstructure Evolution Simulation of Alloys in Nuclear Reactors

Guo

Liu

et al. 2021

Front. Mater.

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We have developed a new phase field tool PHAFIS to automatically incorporate the thermodynamic data for both of WBM and KKS phase field simulations, which are widely used in the simulation of microstructure evolution of nuclear materials. Based on the generic C/C++ programming language, PHAFIS is capable of automatically parsing the standard TDB files, extracting the free energy and diffusion potential varying with the composition in an analytical way. Based on the two diffrerent TDB files of Fe-Cr binary system and the interpolated data, the phase morphologies during spinodal decomposition at 700 K and liquid-solid transition at high temperatures above 1800 K are reproduced and compared with each other by WBM and KKS model, respectively. Specifically, both of interface-controlled and diffusion-controlled phase transition mechanisms are successfully revealed for solidification through our KKS simulation, consistent with classic phase transition theories. It can be concluded that even slight differences in thermodynamic data will cause significant changes in the microstructure evolution. The integrity of our software tool will facilitate the coupling of phase field methods with thermodynamic data for other materials, paving a fundamental step for coupling more factors required in microstructure simulation.

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Development of a grain growth model for U3Si2 using experimental data, phase field simulation and molecular dynamics

Cited by 20 publications

References 29 publications

BISON Development and Validation for Priority LWR-ATF concepts

BISON Development and Validation for Priority LWR-ATF concepts

Phase-field simulation of grain nucleation, growth, and Rayleigh distribution of U3Si2 nuclear fuel

Development of a Phase Field Tool Coupling With Thermodynamic Data for Microstructure Evolution Simulation of Alloys in Nuclear Reactors

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