相关论文: Atomistic and experimental study of microstructura…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Nanocrystalline metals are promising radiation tolerant materials due to their large interfacial volume fraction, but irradiation-induced grain growth can eventually degrade any improvement in radiation tolerance. Therefore, methods to…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
This work presents a multiscale and multiphysics framework to investigate the radiation-induced damage in nano-crystalline materials. The framework combines two methodologies, including molecular dynamics simulations with electronic effects…
Nanocrystalline metals with average grain sizes of only a few nanometers have recently been observed to fail through the formation of shear bands. Here, we investigate this phenomenon in nanocrystalline Ni which has had its grain structure…
The grain boundary-mediated mechanisms that control plastic deformation of nanocrystalline metals should cause evolution of the grain boundary network, since they directly alter misorientation relationships between crystals. Unfortunately,…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
We report the Nucleated Atomistic Grain Growth Simulator (NAGGS) as a new tool to model the growth of realistic nanosized dust grains through the progressive accretion of monomers onto a nucleated seed. NAGGS can be used with open source…
We demonstrate the stencil growth of nanoscale patterns using molecular dynamic simulation. A comparison has been made to a film grown by identical conditions without a stencil. It is shown that in the case of nanoscale proximity between…
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,…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…