Models and simulations of nuclear fuel materials properties

Stan, Marius; Ramírez, José Ramón; Cristea, Paul Dan; Hu, Sanmei; Deo, Chaitanya; Uberuaga, Blas P.; Srivilliputhur, Srinivasan; Rudin, Sven P.; Wills, J. M.

doi:10.1016/j.jallcom.2007.01.102

Cited by 45 publications

(25 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is due to the fact that systems examined computationally have well-defined compositions and the influence of each change in condition can be analyzed separately. With increases in computational resources and both more powerful and more efficient algorithms, density functional theory (DFT) can be applied to larger systems and has been successfully used to examine defect formation in numerous materials [6][7][8][9][10], including UO 2 , with greater accuracy. For example, Petit and coworkers [11][12][13] used the local density approximation (LDA) and the generalized gradient approximation (GGA) to predict the energetics associated with point defect formation.…”

Section: Introductionmentioning

confidence: 99%

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

Nerikar

Watanabe

Tulenko

et al. 2009

Journal of Nuclear Materials

128

106

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

Nerikar

Watanabe

Tulenko

et al. 2009

Journal of Nuclear Materials

128

106

View full text Add to dashboard Cite

“…Therefore, understanding and predicting gas bubble evolution kinetics and its subsequent impact on material properties are crucial for scientific design of advanced nuclear fuels, optimizing fuel operation, and reducing uncertainty in operational and safety margins. Stan et al 54 proposed, for the first time, a simple PF model to simulate the evolution of gas bubbles in an irradiated material. In a later work, 55 a more sophisticated PF model for gas bubble evolution in a polycrystalline was developed.…”

Section: Simulations Of Different Phenomena In Radiation-induced Micrmentioning

confidence: 99%

“…Applications of the PF method in predicting microstructure evolution in solidification and solid state phase transition have been reviewed in several articles. [46][47][48][49][50][51][52][53] During the past decade, the PF approach has been applied to study microstructure evolutions in irradiated nuclear materials such as gas bubble evolution in nuclear fuels, [54][55][56][57][58][59][60][61][62] void formation and evolution, [63][64][65][66][67][68][69][70][71][72][73] void and gas bubble lattice formation, 62,74 void migration under temperature gradient, [75][76][77] SIA loop growth kinetics, [78][79][80] precipitation, [81][82][83][84][85][86][87][88][89][90] grain growth and recrystallization. [91]…”

Section: Introductionmentioning

confidence: 99%

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

Sun

et al. 2017

npj Comput Mater

122

View full text Add to dashboard Cite

Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials. npj Computational Materials (2017) 3:16 ; doi:10.1038/s41524-017-0018-y INTRODUCTIONHigh energy particle (such as neutron, ion, and electron) radiation can create major changes in the shape and thermo-mechanical properties of nuclear fuels and structural components of nuclear reactors. These changes are caused by radiation-induced evolution of compositions and microstructures. The main effects of radiation on reactor materials are: (1) dimensional change associated with gas bubble swelling, void swelling, grain growth, and creep; 1-5 (2) loss of ductility and increase in ductile-brittle transition temperature (DBTT) due to the formation of secondphase precipitates, self-interstitial atomic (SIA) loops, and dislocation networks; 6, 7 (3) oxidation and corrosion accelerated by high temperature, fission products, and radiation damage; 8-10 and (4) local and bulk changes in chemical composition, including irradiation-enhanced segregation of alloy components and phase separation.11-17 Figure 1 shows typical microstructures observed in irradiated materials.9, 18-21 The radiation-induced heterogeneity of the microstructures depends on the initial phase and defect structure of the fresh (non-irradiated) materials and on the type and severity of the radiation environment. Fundamental understanding of heterogeneous three-dimensional microstructure evolution is crucial to the development of advanced radiation tolerant materials that can significa...

show abstract

“…The models are validated using experimental results of thermal conductivity and oxygen diffusivity. The multiscale approach was applied to calculations of point defect concentration, helium bubbles formation, oxygen diffusivity, and simulations of heat and mass transport in UO 2+x [64]. The application to the U-Pu-Zr system is currently in progress at the Los Alamos National Laboratory.…”

Section: Modern Metallic Fast Reactor Fuelsmentioning

confidence: 99%