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In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of energy between ions and electrons using a consistent model for the electronic stopping, electronic temperature rise, and thermal conduction by the electrons. We present a scheme for correcting embedded atom potentials for these non-adiabatic properties at the level of the second-moment approximation, and parameterize for the bcc transition metals above the Debye temperature. We use here the Finnis-Sinclair and Derlet-Nguyen-Manh-Dudarev potentials as models for the bonding, but the corrections derived from them can be applied to any suitable empirical potential.
Electronic effects are believed to be important in high--energy radiation damage processes where high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of high-energy c
Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of radiation with matter is important. We perform molecular dynamics simulat
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy, equilibrium atomi
Radiation damage in body-centered cubic (BCC) Fe has been extensively studied by computer simulations to quantify effects of temperature, impinging particle energy, and the presence of extrinsic particles. However, limited investigation has been cond
Understanding defect production and evolution under irradiation is a long-standing multi-scale problem. Conventionally, experimental examination of irradiation-induced defects (IIDs) has mainly relied on transmission electron microscopy (TEM), which