... A molecular dynamics technique has been used to study the impact of single vacancies and small vacancy clusters/microvoids on thermal conductivity of β-SiC. It is found that single vacancies reduce thermal conductivity more significantly than do microvoids with the same total number of vacancies...

... is represented by considering the disappearance of the radiation defects originating in the dislocation movement. Values of the controlling parameters operating effect of the radiation defects on the flow stress are estimated by a molecular dynamics simulation. We conduct crystal plasticity simulations...

... interaction with various microstructural features. Toward that end, we have employed molecular statics, molecular dynamics, and the dimer method of potential surface mapping to study the fate of helium in the vicinity of dislocations and grain boundaries in alpha-iron. Even at very low temperatures...

... An extensive database of atomic displacement cascades in iron has been developed using the method of molecular dynamics (MD). More than 300 simulations have been completed at 100K with energies between 0.1 and 100 keV. This encompasses nearly all energies relevant to fission reactor irradiation...

... The method of molecular dynamics (MD) has been used to simulate atomic displacement cascades in iron with energies up to 50 keV. Since this corresponds to the damage energy of the average iron recoil from an elastic collision with a 2.3 MeV neutron, these simulations have reached well...

... The results of recent molecular dynamics simulations of displacement cascades in iron indicate that small interstitial clusters may have a very low activation energy for migration, and that their migration is 1-dimensional, rather than 3-dimensional. The mobility of these clusters can have...