INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH2 BY MOLECULAR DYNAMICS

Abstract

Molecular dynamics simulations were performed in order to analyze the hydrogen sorption kinetics between αMgH2 and hcp Mg structures under different temperatures and pressures. Results showed that hydrogen desorption from magnesium hydride and absorption by hcp magnesium increase at the higher temperatures. During the hydrogen desorption from magnesium hydride and absorption into hcp magnesium, crystallographic orientation change in the magnesium atoms was observed. At 400 °C, the pressure was found to have a negative impact during the hydrogen desorption from magnesium hydride due to the prevention of recrystallization.