相关论文: Defect formation dynamics during CdTe overlayer gr…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
In recent years, researchers have increasingly sought batteries as an efficient and cost-effective solution for energy storage and supply, owing to their high energy density, low cost, and environmental resilience. However, the issue of…
The assembly of virus capsids from free coat proteins proceeds by a complicated cascade of association and dissociation steps, the great majority of which cannot be directly experimentally observed. This has made capsid assembly a rich…
Simulating and predicting multiscale problems that couple multiple physics and dynamics across many orders of spatiotemporal scales is a great challenge that has not been investigated systematically by deep neural networks (DNNs). Herein,…
CdTe is the most commercially successful thin-film photovoltaic technology to date. The recent development of Se-alloyed CdSe$_{x}$Te$_{1-x}$ layers in CdTe solar cells has led to higher device efficiencies, due to a lowered bandgap…
Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Light interacting with plant leaves undergoes reflection, transmission, scattering, and absorption, which together determine leaf optical properties. Changes in leaf architecture disrupt internal light scattering dynamics and consequently…
Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Radiation-induced photocurrent in semiconductor devices can be simulated using complex physics-based models, which are accurate, but computationally expensive. This presents a challenge for implementing device characteristics in high-level…
In contrast to extensively studied defects in traditional materials, we report here for the first time a systematic investigation of the formation mechanism of intrinsic defects in self-assembled peptide nanostructures. The Monte Carlo…
Additive manufacturing (AM) is an emerging digital manufacturing technology to produce complex and freeform objects through a layer-wise deposition. High deposition rate robotic AM (HDRRAM) processes, such as cold spray additive…
The complicated mesoscopic configurations of composite plate and shell structures requires a huge amount of computational overhead for directly simulating their mechanical problems. In this paper, a unified high-order multi-scale method,…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Irradiation of materials in nuclear test reactors and power plants is known to alter the properties of the material. The irradiation event happening at pico- or nanosecond time scales are affecting the evolution and properties of the…
Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…