相关论文: A Universal Machine Learning Model for Elemental G…

Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…

Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…

In this work, we discuss use of machine learning techniques for rapid prediction of detonation properties including explosive energy, detonation velocity, and detonation pressure. Further, analysis is applied to individual molecules in…

As a bulk mechanical property, nanoscale hardness in polycrystalline metals is strongly dependent on microstructural features that are believed to be heavily influenced from complex features of polycrystallinity -- namely, individual grain…

Grain Boundaries govern many properties of polycrystalline materials, including the vast majority of engineering materials. Evolutionary algorithm can be applied to predict the grain boundary structures in different systems. However, the…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

Experimental grain growth observations often deviate from grain growth simulations, revealing that the governing rules for grain boundary motion are not fully understood. A novel deep learning model was developed to capture grain growth…

Grain boundary (GB) migration stands as a linchpin process governing microstructural evolution in polycrystalline materials. Over the past decade, the concept of shear coupling, quantified through the shear coupling factor, has transformed…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

The generalised balanced power diagram (GBPD) is regarded in the literature as a suitable geometric model for describing polycrystalline microstructures with curved grain boundaries. This article compiles properties of GBPDs with regard to…

The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…

Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…

We present an application of the blackbox matrix-matrix multiplication (BBMM) algorithm to scale up the Gaussian Process (GP) training of molecular energies in the molecular-orbital based machine learning (MOB-ML) framework. An alternative…

The properties of interstellar grains can now be defined by a rapidly growing wealth of observational data. We rely upon models to combine these data with unobserved properties such as the size distribution of grains, their structure and…

A simple micromechanical model of polycrystalline materials is proposed, which enables us to swiftly produce grain-boundary-stress distributions induced by the uniform external loading (in the elastic strain regime). Such statistical…

Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…

Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…

Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…

In this work, we investigate [110] symmetric tilt FCC grain boundaries (GBs) by a recently developed approach for quasiperiodic interfaces using the Landau-Brazovskii model. On special tilt angles associated with quadratic algebraic…

Grain growth (GG), driven by grain boundary (GB) migration, is a fundamental mechanism of microstructural evolution in polycrystalline materials. GB migration is frequently accompanied by a relative shear displacement of grains meeting at…