Simulation of Helium-Titanium Interaction Potential With First Principles

There are three kinds of potential functions in the interaction between helium and titanium.The two potentials of helium with helium and helium with titanium are discussed,and the difference based on different potentials functions is also analyzed.Lennard-Jones potentials have been used widely in modeling rare-gas and molecular crystals.Born-Mayer potential is so strong within the position of equilibrium for interaction between helium and titanium.By the ab initio method combined with the experimental data,the interaction potential of helium with titanium is fitted.It shows obvious advantage to express the interaction of short range.