相关论文: Molecular dynamics simulations of the defect evolu…
The size and morphology of defect clusters formed during primary damage play a crucial role in the subsequent microstructural evolution of irradiated materials. Molecular dynamics (MD) simulations of collision cascades in tungsten (W) were…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
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)…
Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
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…
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…
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…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
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…
Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…
A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
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…
The hostile condition in a fusion tokomak reactor poses the main challenge in the development and design of in-vessel components such as divertor and breeding blanket due to fusion relevant irradiation conditions (14 MeV) and large thermal…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…