Phase-Field Simulation of Grain Boundary Groove Formation
Received date: 2024-05-07
Revised date: 2024-06-26
Online published: 2024-09-14
Supported by
National Natural Science Foundation of China(12375258);China Postdoctoral Science Foundation(2019M663738);State Key Laboratory of New Ceramic and Fine Processing Tsinghua University(KF201713);Innovative Scientific Program of China National Nuclear Corporation
The grain boundary grooves formed on material surface significantly affect the mechanisms of mass transport, altering the driving force for grain boundary migration, and consequently influencing the kinetics of grain growth. Herein, a phase-field model is developed to simulate the coupled evolution of grain boundary grooving and grain growth in UO2 ceramic fuels. The process of developing the model begins by constructing a free energy equation for a polycrystalline system, where the reduction in total free energy drives system evolution. The mobility coefficients are then adjusted to ensure that the formation of grain boundary grooves and grain growth follow different kinetic processes. Results show that groove evolution at individual grain boundary is controlled by surface diffusion, aligning closely with Mullins' classical theoretical solution. Moreover, with the movement of grain boundaries, the groove contours become decreasingly symmetric, with increased material accumulation occurring in the grain in front of the moving direction of the grain boundary. The evolution results of a 3D polycrystalline thin film structure show that all grains evolve toward a columnar crystal structure, with grooves gradually forming at the intersections of grain boundaries and the surface. Moreover, grooves generated by different grain boundaries within the same grain tend to overlap on the grain surface, altering the groove contours. With increasing groove depth, grain boundary movement becomes increasingly slow, ultimately reducing the rate of grain growth.
Key words： phase-field simulation; grain boundary groove; surface; grain growth; diffusion
SHEN Wenlong , LIAO Yuxuan , WU Xuezhi , JIANG Yanbo , LIU Wenbo . Phase-Field Simulation of Grain Boundary Groove Formation[J]. Acta Metall Sin, 2026 , 62(3) : 523 -531 . DOI: 10.11900/0412.1961.2024.00138
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