A paper was recently published in Journal of Nuclear Materials on the stability of certain grain boundary configurations in UO2 (Uranium Dioxide) during grain growth. The paper is titled Stability of grain boundary texture during isothermal grain growth in UO2 considering anisotropic grain boundary properties, and can be found here or at the at Science Direct.
A new paper, titled "Influence of anisotropic grain boundary properties on the evolution of grain boundary character distribution during grain growth - A 2D level set study", was recently published in Modelling and Simulation in Materials Science and Engineering and can be found at the publisher's site following this link or here.
Several numerical algorithms have been employed in recrystallization modeling. Some techniques, suitable for mesoscale modeling of recrystallization, are summarized below. A more extensive discussion is given in Hallberg (2011).
Monte Carlo Potts models
Historically, Monte Carlo Potts (MCP) algorithms have been used to simulate recrystallization - mainly static recrystallization - in both 2D and 3D on fixed computational grids. The system energy is minimized through probabilistic changes to the state variables, defined at the grid points. Physical time is not available in MCP models where “Monte Carlo steps” are used as a measure of time. This makes comparison between MCP results and experimental results cumbersome.
MCP models are relatively computationally efficient and can be used in both 2D and 3D. The method is also suited for computer parallelization
An alternative method is given by cellular automata (CA) which have been employed frequently in studies on both static and dynamic recrystallization. As with MCP models, CA models are also usually defined on fixed grids, but use physical cell state switching conditions, based on recrystallization kinetics defined in physical time. The cell state switching can be performed as either deterministic or probabilistic. Cellular automata are attractive since high spatial and temporal resolution can be achieved at the grain-scale, cf. Hallberg et al. (2010c) and Hallberg et al. (2014).
The curvature of interfaces is an important aspect of grain boundary migration kinetics but being based on discrete grids with no direct representation of interface curvature, CA algorithms have shortcomings in this respect. The choice of grid type (square, hexagonal etc.) also influences the grain growth kinetics and may be detrimental to the simulation results. As with MCP, CA are computationally efficient and 3D implementations are straight-forward. CA methods also scale well when subject to computer parallelization.
Level set models
The level set formulation was introduced as a numerical tool to trace the spatial and temporal evolution of single interfaces. The method was later also extended to consider interfaces with multiple junctions. Standard level set formulations do not correctly capture the interaction between multiple grains, occurring for example at grain boundary triple junctions, and corrections have to be implemented to remedy this shortcoming. Level set modeling of recrystallization is discussed in Hallberg 2013 and of grain growth in Hallberg 2014.
Front tracking or vertex methods
Interface migration can also be described by front tracking or vertex models where the migration kinetics of grain boundary triple junctions are considered. The topology of the grain structure is represented by nodes placed at the triple junctions, interconnected by grain boundary line segments. The representation of curvature, however, comes with additional computational cost as intermediate nodes have to be introduced between the triple junctions. In addition, the extension of the method to 3D is not easily realized since it requires surface tesselations to be performed. Also, topological changes to the grain structure require dealing with different transformation conditions. It can also be noted that usual formulations of front tracking models do not hold information related to the grain interiors.
A combined crystal plasticity and vertex model is established in Mellbin et al. 2015, to allow concurrent modeling of large deformations, texture development and recrystallization.
Phase field models
The Phase-field method (PF) has received significant interest in recent years in simulations of a broad spectrum of physical processes, including recrystallization. In PF models of recrystallization, the grain microstructure is described by phase field variables. These are functions that are continuous in space and a distinction is made between conserved and non-conserved variables. A conserved variable is typically a measure of the local composition whereas a non-conserved variable contains information on the local structure and could represent for example the crystallographic orientation. Within a single grain, a phase field variable maintains a nearly constant value that corresponds to the properties of that grain. Grain boundaries are represented as interfaces where the value of the phase field variable gradually varies between the values in the neighboring grains on opposing sides of the grain boundary. Grain boundaries are hence described as diffuse transition regions of the phase field variables. The computational effort in treating the rapidly changing fields across diffuse interfaces can be considerable and the formulation of the energy densities to capture physical microstructure features is not trivial. In addition, topological changes such as nucleation of new grains are not easily handled.