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The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
We report a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy of vanishing…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
We describe numerical solutions of two non potential models of pattern formation in nonequilibrium systems to address the motion and decay of grain boundaries separating domains of stripe configurations of different orientations. We first…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
We apply self consistent field theory to twist grain boundaries of block copolymer melts. The distribution of monomers throughout the grain boundary is obtained as well as the grain boundary free energy per unit area as a function of twist…
We characterize both analytically and numerically short-range forces between spatially diffuse interfaces in multi-phase-field models of polycrystalline materials. During late-stage solidification, crystal-melt interfaces may attract or…
Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In…
In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute…
We investigate a model which couples diffusional melting and nanoscale structural forces via a combined nano-mesoscale description. Specifically, we obtain analytic and numerical solutions for melting processes at grain boundaries…
This paper presents a framework for modeling failure in quasi-brittle geomaterials under different loading conditions. A micromechanics-based model is proposed in which the field variables are linked to physical mechanisms at the microcrack…
Phase field models have emerged as a powerful and flexible framework for simulating complex interface-driven phenomena across a wide range of scientific and engineering applications. In fracture mechanics, the phase field…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
This continuum mechanical theory aims at detailing the underlying rational mechanics of dynamic boundary conditions proposed by Fischer, Maass, & Dieterich [1], Goldstein, Miranville, & Schimperna [2], and Knopf, Lam, Liu & Metzger, [3]. As…
We have analysed the influence of the microstructural features, such as intergranular grain boundary (GB) phases and misalignment of the hard magnetic grains, on the optimization of magnetization reversal processes in order to improve the…