Взаимодействие между атомами водорода в системе никель-водород: расчеты из первых принципов

Abstract

An ab initio study of the reaction of hydrogen subsystem in the Ni-H system on the local impact modeled by shifting hydrogen atom from the octahedral site was conducted. The excess energy of system with displaced hydrogen atom and forces exerted to displaced and nearest atoms and their magnetic moment were calculated. It was shown that during the displacement of one hydrogen atom the considerable forces on the nearest hydrogen atoms appeared. Due to obtained data the existence of hydrogen subsystem and possibility of its excitation were established