相关论文: An empirical potential to simulate helium and hydr…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
We introduce a machine-learning interatomic potential for tungsten using the Gaussian Approximation Potential framework. We specifically focus on properties relevant for simulations of radiation-induced collision cascades and the damage…
We carry out generalized-ensemble molecular dynamics simulations of the formation of small Helium (He) clusters in bulk Tungsten (W), a process of practical relevance for fusion energy production. We calculate formation free energies of…
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of highly damaged materials - exposed to…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to…
The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bombardment of the walls of the reactor with high doses of He…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
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…
Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
Future fusion nuclear reactors will produce sustainable energy form the fusion of deuterium and tritium. In order to do so, the reactors will need to produce their own tritium through the neutron bombardment of lithium. Such reaction will…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
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…
Tungsten is the main candidate material for plasma-facing armour components in future fusion reactors. In-service, fusion neutron irradiation creates lattice defects through collision cascades. Helium, injected from plasma, aggravates…