Related papers: A unified framework for grain boundary distributio…
We introduce a coarse-grained stochastic network dynamics (CGSND) framework for modeling deformation and rupture in polymer networks. The method replaces explicit molecular dynamics (MD) or coarse-grained molecular dynamics (CGMD) with…
Graph Neural Networks (GNNs) have emerged as the leading paradigm for solving graph analytical problems in various real-world applications. Nevertheless, GNNs could potentially render biased predictions towards certain demographic…
The grain boundary (GB) microstructure influences and is influenced by the development of residual stresses during synthesis of polycrystalline thin films. Recent studies have shown that the frustration between the preferred growth…
Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…
Some remarkable generic properties, related to isostaticity and potential energy minimization, of equilibrium configurations of assemblies of rigid, frictionless grains are studied. Isostaticity -the uniqueness of the forces, once the list…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Grain-boundary grooving is a general phenomenon occurring in all polycrystalline materials at the intersection between the grain-boundary and the interface or free surface. It has been studied theoretically for some time. Grain-boundary…
Predictive models can be particularly helpful for robots to effectively manipulate terrains in construction sites and extraterrestrial surfaces. However, terrain state representations become extremely high-dimensional especially to capture…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
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,…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
Plastic inhomogeneity, particularly localised strain, is one of the main mechanisms responsible for failures in engineering alloys. This work studied the spatial arrangement and distribution of microstructure and their influence in the…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Dynamic shear banding under adiabatic conditions in a mesoscale polycrystalline aggregate is studied using a model of mesoscale dislocation mechanics and experiments. The model involves a length scale related to hardening induced by…
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 grain boundary network of nanocrystalline Cu foils was modified by the systematic application of cyclic loadings and elevated temperatures having a range of magnitudes. Most broadly, the changes to the boundary network were directly…
Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…
The quaternion Bingham distribution has been used to model preferred crystallographic orientation, or crystallographic texture, in polycrystalline materials in the materials science and geological communities. A primary difficulty in…
Recent grain growth experiments have revealed that the same type of grain boundary can have very different mobilities depending on its local microstructure. In this work, we use molecular dynamics simulations to quantify uncertainty in the…
Olivine comprises approximately 70 $\%$ by volume of the Earth's upper mantle, making it likely that it controls the mechanical, electrical and seismic properties of the upper mantle. All rocks are composed of crystals separated by grain…