An approach to evaluate the accuracy of interatomic potentials as applied to tungsten
IV Kosarev, SA Shcherbinin, AA Kistanov… - Computational Materials …, 2024 - Elsevier
Molecular dynamics (MD) is a powerful tool for modeling structural transformations in
metallic materials under irradiation, severe plastic deformation, laser processing, etc. The …
metallic materials under irradiation, severe plastic deformation, laser processing, etc. The …
Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics
A data-driven framework is presented for building magneto-elastic machine-learning
interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The …
interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The …
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations
H Mei, F Wang, J Li, L Kong - Modelling and Simulation in …, 2023 - iopscience.iop.org
The temperature dependent phonon dispersions of BCC iron and tungsten were measured
by running molecular dynamics simulations, based on which the elastic constants and …
by running molecular dynamics simulations, based on which the elastic constants and …
Effects of various cross sections on elastoplastic behavior of Fe nanowires under tension/compression
This study aims to evaluate the effects of various cross sections on the mechanical
properties of Fe nanowires including their elastic moduli and ultimate strength values using …
properties of Fe nanowires including their elastic moduli and ultimate strength values using …
Molecular dynamics study on interfacial diffusion characterization of nanoparticle TiO2 and metal Fe in high-temperature molten salt thermal energy storage system
X Yang, Z Guo, C Ji, Y Ma, J Xie - Solar Energy Materials and Solar Cells, 2024 - Elsevier
Previous experimental studies have found that nanoparticle TiO 2 doping into molten salts
can mitigate the corrosive effect of molten salts on metals; however, the microscopic …
can mitigate the corrosive effect of molten salts on metals; however, the microscopic …
Searching for iron nanoparticles with a general-purpose Gaussian approximation potential
We present a general-purpose machine learning Gaussian approximation potential (GAP)
for iron that is applicable to all bulk crystal structures found experimentally under diverse …
for iron that is applicable to all bulk crystal structures found experimentally under diverse …
Vibrational and magnetic signatures of extended defects in Fe
Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using
molecular dynamics simulation, the influence of defects–vacancies, dislocations, and grain …
molecular dynamics simulation, the influence of defects–vacancies, dislocations, and grain …
Local heating at the running crack tip in bcc iron according to molecular dynamics
P Hora, A Machová, J Červ… - Materials Research …, 2024 - iopscience.iop.org
This study presents estimates of a possible temperature rise at the crack tip from three
dimensional (3D) atomistic simulations of fracture via molecular dynamics (MD) technique …
dimensional (3D) atomistic simulations of fracture via molecular dynamics (MD) technique …
Quantum-accurate magneto-elastic predictions with classical spin-lattice dynamics
A data-driven framework is presented for building magneto-elastic machine-learning
interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The …
interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The …
Elasto-plastic behaviour of a columnar structure of nanocrystalline iron with sharp< 011> fibre texture
J Aldazabal, I Aldazabal, JG Sevillano - Materialia, 2018 - Elsevier
We explore, using molecular dynamics (MD), the strength and mechanical stability at 298 K
of pure bcc Fe with an oriented columnar nanostructure of long grains randomly distributed …
of pure bcc Fe with an oriented columnar nanostructure of long grains randomly distributed …