Phase Field Simulation of Bubble Evolution Dynamics in Fe-Cr Alloys
LIU Caiyan1, FENG Zehua1, ZHANG Yunpeng1, YU Kang2, WU Lu3, MA Cong3, ZHANG Jing2()
1.School of Materials Science and Engineering, Xi'an University of Technology, Xi'an 710048, China 2.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China 3.Nuclear Power Institute of China, Chengdu 610005, China
Cite this article:
LIU Caiyan, FENG Zehua, ZHANG Yunpeng, YU Kang, WU Lu, MA Cong, ZHANG Jing. Phase Field Simulation of Bubble Evolution Dynamics in Fe-Cr Alloys. Acta Metall Sin, 2024, 60(9): 1279-1288.
Fe-Cr alloys are essential materials for core reactor components. The long-term in-core service of these components under intense radiation, thermal, and stress coupling conditions may potentially expedite the degradation of their mechanical properties. Radiation defects and insoluble helium gas molecules are generally trapped in voids or grain boundaries, forming intra- or intergranular fission gas bubbles. These bubbles cause irreversible radiation volumetric swelling and brittleness. However, a comprehensive understanding of the bubble formation process, particularly the effects of Cr content and dislocation stress field on the formation, remains unclear. As a mesoscale simulation approach, the phase field model coupled with irradiation, temperature, and elastic stress has been employed to study bubble evolution influenced by alloy composition and dislocation configuration. This approach offers advantages when addressing bubble-formation-related issues on different spatial and temporal scales. In this work, the phase field method is employed to investigate bubble growth kinetics and the effects of Cr content and dislocation stress field on bubble formation and evolution in Fe-Cr alloy under radiation. The simulations reveal that in an oversaturated gas and vacancy system, gas atoms tend to cluster at heterogeneous nucleation sites, such as vacancy clusters and dislocations, and grow by absorbing vacancy and gas atoms. The bubbles maintain a constant gas concentration up to a certain size as they continue to grow by absorbing vacancies. However, when the vacancy saturation is high, a bubble will behave as a void if its outward pressure is lower than the equilibrium pressure of a bubble of the same size. Cr additives reduce the diffusion rate of gas atoms and vacancies, extending the nucleation period of bubbles and decelerating their growth and coarsening. Dislocations cause vacancies and gaseous atoms to aggregate in the tension stress regions of the edge dislocation, enhancing the bubble's preferential heterogeneous nucleation in that area. This work discusses key kinetic elements affecting bubble evolution, including intrinsic microstructures and diffusivity. Further, it provides inspiration for future material designs for improving irradiation resistance and long-term service stability.
Fig.1 Schematics of coordinate system transformation of edge dislocation model (a) configuration before the transformation, the black coordinate system is the original, the red coordinate system is the new, and the green plane is the plane where the dislocation is located ( b —Burgers vector) (b) configuration after the transformation
Parameter
Symbol
Value
Characteristic time
t0
5 × 10-3 s
Characteristic length
l0
0.5 nm
Coefficient of chemical free energy
fv*
1.651
fg*
0.100
fb*
-0.29
b0
-0.08736[15]
b1
0.2663[15]
b2
0.2559[15]
b3
0.032
Solubility of vacancy
0.012
Solubility of gas atom
0.032
Gas gradient coefficient
κ
0.05
Vacancy gradient coefficient
κ
0.05
Elastic constant
C11 in fcc iron
154 GPa
C12 in fcc iron
122 GPa
C44 in fcc iron
77 GPa
C11 in fcc chrome
249 GPa
C12 in fcc chrome
178 GPa
C44 in fcc chrome
143 GPa
Expansion coefficient of vacancy
-0.05
Expansion coefficient of gas atom
0.05
Table 1 The dimensionless parameters used in the model
Fig.2 Concentration and stress field evolutions of vacancy and gas atoms during the cooperative nucleation and growth of cavity and bubble (a1-a3) vacancy concentration (Cv) field distributions during growing up at 10t0 (a1), 2500t0 (a2), and 5000t0 (a3), respectively (b1-b3) gas atom concentration (Cg) field distributions during growing up at 10t0 (b1), 2500t0 (b2), and 5000t0 (b3), respectively (c1-c3) Cv and Cg along the cross section of the center line of the bubble at 10t0 (c1), 2500t0 (c2), and 5000t0 (c3), respectively (d1-d3) stress field distributions of bubble at 10t0 for σxx (d1), σyy (d2), and σxy (d3), respectively (σxx, σyy —normal stresses, σxy —shear stress)
Fig.3 Evolutions of bubbles in Fe-0Cr (a1-a5), Fe-3Cr (b1-b5), Fe-7Cr (c1-c5), Fe-11Cr (d1-d5), and Fe-13Cr (e1-e5) alloys at 1400t0 (a1-e1), 1600t0 (a2-e2), 2000t0 (a3-e3), 5000t0 (a4-e4), and 10000t0 (a5-e5)
Fig.4 Vacancy migration energy (E) and vacancy diffusion coefficient (Dv) (a) and lattice constant (a) (b) in matrix with different Cr contents
Fig.5 Statistics of area fraction (a) and average radius (b) of bubble in Fe-Cr alloys with different Cr contents
Fig.6 Schematic of the dislocation dipole setup (a) and stress field distributions of the edge dislocation dipole for normal stresses σ11 (b1), σ22 (b2) of dislocation dipole, and shear stress σ12 (b3)
Fig.7 Evolutions of bubbles under dislocation stress field in Fe-0Cr and Fe-13Cr alloys (a1-a5) Cg in Fe-0Cr alloy at 1200t0 (a1), 1500t0 (a2), 1950t0 (a3), 2250t0 (a4), and 3000t0 (a5), respectively (b1-b5) Cg in Fe-13Cr alloy at 1200t0 (b1), 1500t0 (b2), 1950t0 (b3), 2250t0 (b4), and 3000t0 (b5), respectively (c) area fraction of bubble under dislocation stress field (d) average radius of bubble under dislocation stress field
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