相关论文: Multi-scale modelling to estimate spall parameters…

A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…

Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…

We investigate the effects of "dynamic structural disorder" (DSD) on the behavior of supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials,…

The evolution of metals micro/nano-structure upon severe plastic deformation (SPD) is still far to be theoretically explained, while experimental datasets are persistently growing. Major problem associated with understanding of SPD is a…

We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…

The lifetime and performance of any engineering component, from nanoscale sensors to macroscopic structures, are strongly influenced by fracture processes. Fracture itself is a highly localized event; originating at the atomic scale by bond…

A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…

We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…

We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…

This study addresses ductile fracture of single grains in metals by modeling of the formation and propagation of transgranular cracks. A proposed model integrates gradient extended hardening, phase-field modeling for fracture, and crystal…

Using large-scale molecular dynamics simulations, we investigate the scaling of morphological and contact mechanics properties of Al and Cu nanoparticles (NPs) physisorbed on suspended graphene. The characteristic linear size of a NP ranges…

In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…

Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…

We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…

The determination of particle size by dynamic light scattering uses the Stokes-Einstein relation, which can break down for nanoscale objects. Here we employ a molecular dynamics simulation of fully solvated 1-5 nm carbon nanoparticles for…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…

The NCrystal library provides a range of models for simulation of both elastic and inelastic scattering of thermal neutrons in a range of material structures. This article presents the available models for elastic scattering, and includes…

Experimental results from irradiated-carbon nanostructures can be partially explained by selective applications of classical damage theories and ad-hoc thermal models by treating the binary atomic collision cascades and multi-atomic thermal…