Related papers: Constrained Bayesian Nonparametric Regression for …

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…

Nonparametric Bayesian models are used routinely as flexible and powerful models of complex data. Many times, a statistician may have additional informative beliefs about data distribution of interest, e.g., its mean or subset components,…

Grain boundaries can block slip-band propagation and generate intense local stress and strain fields that influence subsequent deformation and damage initiation in polycrystalline metals. Conventional geometric criteria, such as Schmid…

In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…

The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually,…

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,…

We investigate the diffusion of a grain boundary in a crystalline material. We consider in particular the case of a regularly spaced low-angle grain boundary schematized as an array of dislocations that interact with each other through…

Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…

Bayesian statistical inference for Generalized Linear Models (GLMs) with parameters lying on a constrained space is of general interest (e.g., in monotonic or convex regression), but often constructing valid prior distributions supported on…

Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…

Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…

Many technologically useful materials are polycrystals composed of a myriad of small monocrystalline grains separated by grain boundaries. Dynamics of grain boundaries play a crucial role in determining the grain structure and defining the…

This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…

The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…

Generative models, such as Generative Adversarial Networks (GANs), have been used for unsupervised anomaly detection. While performance keeps improving, several limitations exist particularly attributed to difficulties at capturing…

Gaussian process regression is a popular Bayesian framework for surrogate modeling of expensive data sources. As part of a broader effort in scientific machine learning, many recent works have incorporated physical constraints or other a…

Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…

While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…

We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…