arXiv subjects

Xiaoxue Qin

Publications and source records attributed to Xiaoxue Qin.

6 recordsLinked to original sources

arXiv2026

Analysis validation of a new continuum model for the evolution of grain boundaries in polycrystalline materials

To describe the evolution of grain boundaries based on the underlying microscopic mechanisms of line defects (disconnections) and the integrated effects of a diverse range of thermodynamic driving forces, Zhang, et al. in 2017 formulated a continuum equation. We prove the global-in-time existence, uniqueness, and regularity of the weak solution to an initial-boundary value problem for this model. The existence, uniqueness of the stationary solution are also established. Finally, we investigate the large-time behavior of the weak solution of the evolution problem, and show that the solution converges to the stationary solution in a suitable sense. Numerical simulations are carried out to validate the analysis results. The main difficulties in the proof of main theorems are due to a non-local term with singularity, a non-smooth coefficient of the highest derivative associated with the gradient of the unknown, and the special form of free energy which is not uniformly bounded from below. The key ingredients in the proof are the energy method, an estimate for a singular integral of the Hilbert type, Fourier transform of Hilbert transformations, and an estimate with a weight, for time-derivative of the unknown.

math.AP↗

arXiv2024

A unified variational model for grain boundary dynamics incorporating microscopic structure

Recent experiments, atomistic simulations, and theoretical predictions have identified various new types of grain boundary motions that are controlled by the dynamics of underlying microstructure of line defects (dislocations or disconnections), to which the classical motion by mean curvature model does not apply. Different continuum models have been developed by upscaling from discrete line defect dynamics models under different settings (dislocations or disconnections, low angle grain boundaries or high angle grain boundaries, etc.), to account for the specific detailed natures of the microscopic dynamics mechanisms, and these continuum models are not in the variational form. In this paper, we propose a unified variational framework to account for all the underlying line defect mechanisms for the dynamics of both low and high angle grain boundaries and the associated grain rotations. The variational formulation is based on the developed constraints of the dynamic Frank-Bilby equations that govern the microscopic line defect structures. The proposed variational framework is able to recover the available models for different motions under different conditions. The unified variational framework is more efficient to describe the collective behaviors of grain boundary networks at larger length scales. It also provides a mathematically tractable basis for rigorous analysis of these partial differential equation models and for the development of efficient numerical methods.

cond-mat.mtrl-sci↗

arXiv2023

A threshold dislocation dynamics method

The Merriman-Bence-Osher threshold dynamics method is an efficient algorithm to simulate the motion by mean curvature. It has the advantages of being easy to implement and with high efficiency. In this paper, we propose a threshold dynamics method for dislocation dynamics in a slip plane, in which the spatial operator is essentially an anisotropic fractional Laplacian. We show that this threshold dislocation dynamics method is able to give { two correct leading orders} in dislocation velocity, including both the $O(\log\varepsilon)$ local curvature force and the $O(1)$ nonlocal force due to the long-range stress field generated by the dislocations as well as the force due to the applied stress, where $\varepsilon$ is the dislocation core size, { if the time step is set to be $Δt=\varepsilon$. This generalizes the available result of threshold dynamics with the corresponding fractional Laplacian, which is on the leading order $O(\logΔt)$ local curvature velocity under the isotropic kernel.} We also propose a numerical method based on spatial variable stretching to correct the mobility and to rescale the velocity for efficient and accurate simulations, which can be applied generally to any threshold dynamics method. We validate the proposed threshold dislocation dynamics method by numerical simulations of various motions and interaction of dislocations.

math.NA↗

arXiv2021

Continuum Model and Numerical Method for Dislocation Structure and Energy of Grain Boundaries

We present a continuum model to determine the dislocation structure and energy of low angle grain boundaries in three dimensions. The equilibrium dislocation structure is obtained by minimizing the grain boundary energy that is associated with the constituent dislocations subject to the constraint of Frank's formula. The orientation-dependent continuous distributions of dislocation lines on grain boundaries are described conveniently using the dislocation density potential functions, whose contour lines on the grain boundaries represent the dislocations. The energy of a grain boundary is the total energy of the constituent dislocations derived from discrete dislocation dynamics model, incorporating both the dislocation line energy and reactions of dislocations. The constrained energy minimization problem is solved by the augmented Lagrangian method and projection method. Comparisons with atomistic simulation results show that our continuum model is able to give excellent predictions of the energy and dislocation densities of both planar and curved low angle grain boundaries.

cond-mat.mtrl-sci↗

arXiv2021

A Three-Dimensional Continuum Simulation Method for Grain Boundary Motion Incorporating Dislocation Structure

We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved dislocations on the grain boundary. Illposedness due to nonconvexity of the total energy is fixed by a numerical treatment based on a projection method that maintains the connectivity of the constituent dislocations. An efficient simulation method is developed, in which the critical but computationally expensive long-range interaction of dislocations is replaced by another projection formulation that maintains the constraint of equilibrium of the dislocation structure described by the Frank's formula. This continuum model is able to describe the grain boundary motion and grain rotation due to both coupling and sliding effects, to which the classical motion by mean curvature model does not apply. Comparisons with atomistic simulation results show that our continuum model is able to give excellent predictions of evolutions of low angle grain boundaries and their dislocation structures.

cond-mat.mtrl-sci↗

arXiv2020

Continuum model for dislocation structures of semicoherent interfaces

In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of advanced materials. We develop a continuum model for the dislocation structures of semicoherent interfaces. The classical Frank-Bilby equation that governs the dislocation structures on semicoherent interfaces is not able to determine a unique solution. The available methods in the literature either use further information from atomistic simulations or consider only special cases (dislocations with no more than two Burgers vectors) where the Frank-Bilby equation has a unique solution. In our continuum model,the dislocation structure of a semicoherent interface is obtained by minimizing the energy of the equilibrium dislocation network with respect to all the possible Burgers vectors, subject to the constraint of the Frank-Bilby equation. The continuum model is validated by comparisons with atomistic simulation results.

cond-mat.mtrl-sci↗