Related papers: Topological transitions during grain growth on a f…
To investigate the barrier effect of grain boundaries on the propagation of avalanche-like plasticity at the atomic-scale, we perform three-dimensional molecular dynamics simulations by using simplified polycrystal models including…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…
The growth of multicomponent structures in simulations and experiments often results in kinetically trapped, nonequilibrium objects. In such cases we have no general theoretical framework for predicting the outcome of the growth process.…
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit different properties. Using molecular dynamics simulations,…
This paper considers generalised network, intended as networks where (a) the edges connecting the nodes are nonlinear, and (b) stochastic processes are continuously indexed over both vertices and edges. Such topological structures are…
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of…
We explore the effects of surface tension and mobility models in simulations of grain growth using threshold dynamics algorithms that allow performing large scale simulations, while naturally capturing the Herring angle condition at…
As a model of composite material, the fiber bundle model has been chosen -where a bundle of fibers is subjected to external load and fibers have distributed thresholds. For different loading conditions, such a system shows few precursors…
This work introduces an innovative parallel, fully-distributed finite element framework for growing geometries and its application to metal additive manufacturing. It is well-known that virtual part design and qualification in additive…
Grain boundaries in extremely confined colloidal smectics possess a topological fine structure with coexisting nematic and tetratic symmetry of the director field. An alternative way to approach the problem of smectic topology is via the…
An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The software framework aims to generate tilt and twist grain…
Topologically ordered phase has emerged as one of most exciting concepts that not only broadens our understanding of phases of matter, but also has been found to have potential application in fault-tolerant quantum computation. The direct…
A Potts model and the Replica Exchange Wang-Landau algorithm are used to construct an energy landscape for a crystalline solid containing surfaces and grain boundaries. The energy landscape is applied to an equation of motion from the…
We propose a geometric criterion of the topological phase transition for non-Hermitian systems. We define the length of the boundary of the bulk band in the complex energy plane for non-Hermitian systems. For one-dimensional systems, we…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
A time domain finite element numerical study of impedance spectroscopy in composite electroceramics is presented. The simulations take into account the complexity of the realistic three dimensional granular structure including grains and…
We consider a modified graphene model under exchange couplings. Various quantum anomalous phases are known to emerge under uniform or staggered exchange couplings. We introduce the twist between the orientations of two sublattice exchange…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…
As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting…