Phase-field Model for Interstitial Loop Growth Kinetics and Thermodynamic and Kinetic Models of Irradiated Fe-Cr Alloys

Li, Yulan ; Hu, Shenyang Y. ; Sun, Xin ; Khaleel, Mohammad A.

关键词: ALLOYS;    BUBBLES;    COMPUTERS;    DEFECTS;    DIFFUSION;    DISLOCATIONS;    FREE ENERGY;    GRAIN BOUNDARIES;    INTERSTITIALS;    KINETICS;    MICROSTRUCTURE;    RADIATIONS;    REACTION KINETICS;    RECOMBINATION;    SAFETY MARGINS;    SWELLING;    THERMODYNAMIC MODEL;    THERMODYNAMICS phase-field modeling;    irradiated materials;    microstructure;    evolution kinetics;   

DOI  :  10.2172/1049673
RP-ID  :  PNNL-20467
PID  :  OSTI ID: 1049673
Others  :  Other: AF5831060
Others  :  TRN: US201218%%590

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink strength of interstitial loop for interstitials. In part II, we present a generic phase field model and discuss the thermodynamic and kinetic properties in phase-field models including the reaction kinetics of radiation defects and local free energy of irradiated materials. In particular, a two-sublattice thermodynamic model is suggested to describe the local free energy of alloys with irradiated defects. Fe-Cr alloy is taken as an example to explain the required thermodynamic and kinetic properties for quantitative phase-field modeling. Finally the great challenges in phase-field modeling will be discussed.