Temperature-dependent electron-phonon coupling changes the damage cascades in neutron-irradiation molecular dynamics simulation in W

Abstract

We present a first-principles-based electron-temperature model to be used in atomistic calculations. The electron-phonon coupling coefficient in the model is derived from the density of states as a function of electron temperature, and the thermal conductivity of tungsten from our model shows significant improvement over the baseline atomistic calculations in which only ion-thermal contribution to the thermal conductivity is available. The correction in thermal conductivity also changes damage cascades as cascades cool down more rapidly with our model. The mobility of defects is consequently reduced, leaving more residual damages than the predictions without an electron-temperature model.