Особенности взаимодействия водорода с вакансией в альфа-цирконии и альфа-титане: расчеты из первых принципов

Abstract

Hydrogen embrittlement in alloys is one of current challenges and can lead to a rapid decrease in mechanical properties of materials. In our research we calculate the vacancy formation energy and hydrogen binding energy in zirconium and titanium by using ABINIT software package. For different hydrogen concentrations ~ 6,5 at.% и 3,2 at.%, we obtained that the vacancy formation energy decreases after hydrogen dissolution in the metals and the binding energy of hydrogen atom and metal atoms increased significantly near a vacancy. We compared the energy changes of zirconium and titanium at different hydrogen concentration, respectively. It was shown that interaction of hydrogen with vacancy in zirconium is more sensitive to the change of hydrogen concentration than in titanium.