Study of effect of water vapor and mechanical strain on thermal conductivity of zinc oxide using the ReaxFF reactive force field

► First application of ReaxFF-method to thermal conductivity. ► Thermal conductivity of ZnO-nanowire drops by 30% after 10% extension. ► Simulations show effect of water vapor on zinc oxide nanowire failure strain. ► Demonstrates application to sintering of ZnO nanoparticles in water vapor.