相关论文: Modeling of amorphous carbon structures with arbit…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to…
We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired…
In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
Numerically predicting the performance of heterogenous structures without scale separation represents a significant challenge to meet the critical requirements on computational scalability and efficiency -- adopting a mesh fine enough to…
The approach based on selected set of samples and selected set of analytical tools occurred quite efficient when applying to amorphous carbons thus leading to a transformation of the current representation of the issue based on particulars…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
We propose here a method to generate random networked amorphous structure using only readily available short-range properties like bond lengths, bond angles and connectivity of the constituents. This method is a variant of Monte-Carlo (MC)…
In this paper, we develop a novel adaptation-based approach to constrained control design under multiple state and input constraints. Specifically, we introduce a method for synthesizing any number of time-varying candidate control barrier…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…