Взаимодействие между атомами водорода в системе титан-водород: расчёты из первых принципов

Abstract

An ab initio study of the reaction of the hydrogen subsystem in the Ti-H system on the local impact modeled by shifting the hydrogen atom from the octahedral site was conducted. The excess energy of the system with displaced hydrogen atom and forces acting on displaced and nearest atoms. It was shown that during the displacement of a hydrogen atom the forces on the nearest H atoms appeared and characterized with values that are less by order of magnitude than the force acting on the nearest Ti atoms. The difference between the forces on hydrogen and titanium atoms tends to decrease as the displacement of one hydrogen atom increases