Related papers: Grand canonically optimized grain boundary phases …
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…
As a key enabler for sixth-generation (6G) wireless communications, reconfigurable intelligent surfaces (RISs) provide the flexibility to control signal strength. Nevertheless, optimizing hundreds of elements is computationally expensive.…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Optical fibers typically confine light through total internal reflection or through photonic bandgaps. Here we show that light can be perfectly guided in optical fibers through a different mechanism based on bound states in the continuum…
Task-Oriented Grasping (TOG) requires robots to select grasps that are functionally appropriate for a specified task - a challenge that demands an understanding of task semantics, object affordances, and functional constraints. We present…
Graph condensation reduces the size of large graphs while preserving performance, addressing the scalability challenges of Graph Neural Networks caused by computational inefficiencies on large datasets. Existing methods often rely 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…
Additively manufactured metals exhibit heterogeneous microstructure which dictates their material and failure properties. Experimental microstructural characterization techniques generate a large amount of data that requires expensive…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
Externally controllable band gap properties of a material is crucial in designing optoelectronic devices with desirable properties on-demand. Here, a possibility of single parameter tuning of trivial to non-trivial topological band gap by…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…
The geometric iterative method (GIM) is widely used in data interpolation/fitting, but its slow convergence affects the computational efficiency. Recently, much work was done to guarantee the acceleration of GIM in the literature. In this…
The plastic events occurring during the process of intergranular fracture in metals is still not well understood due to the complexity of grain boundary (GB) structures and their interactions with crack-tip dislocation plasticity. By…
Topology optimization for large scale problems continues to be a computational challenge. Several works exist in the literature to address this topic, and all make use of iterative solvers to handle the linear system arising from the Finite…
We demonstrate theoretically that interface engineering can drive Germanium, one of the most commonly-used semiconductors, into topological insulating phase. Utilizing giant electric fields generated by charge accumulation at GaAs/Ge/GaAs…
One goal of dexterous robotic grasping is to allow robots to handle objects with the same level of flexibility and adaptability as humans. However, it remains a challenging task to generate an optimal grasping strategy for dexterous hands,…
Deterministic computer simulations are often used as a replacement for complex physical experiments. Although less expensive than physical experimentation, computer codes can still be time-consuming to run. An effective strategy for…
The growing variety of quantum hardware technologies, each with unique peculiarities such as connectivity and native gate sets, creates challenges when selecting the best platform for executing a specific quantum circuit. This selection…