How accurate the first-principles calculations can be applied to nuclear reactor materials research?

Abstract

To realize nuclear reactor materials, it is very important to simulate their physical and chemical properties before actual experiments, because the materials are irradiated very strongly and it is very time consuming to test all the possible cases. We have performed molecular dynamics (MD) simulation to predict the movements of interstitial atoms and vacancies to investigate basic behaviors of nuclear reactor materials with dislocations under strong irradiation. To overcome the difficulty to determine the necessary potential parameters under extreme conditions, the first-principles molecular dynamics is applied to trace the movement of defects in Fe crystal.