Molecular dynamics simulation of the crystal structure evolution of titanium under different Tdamp values and heating/cooling rates

Highlights: • The S-shaped phenomenon appears in the diagram of potential energy vs temperature. • An optimization method is proposed to obtain suitable Tdamp value for simulation. • A new method is proposed to judge the melting point of metal. • The lower cooling rate is beneficial to the crystallization of titanium atoms. Molecular dynamics (MD) was used to study the evolution of crystal structure of titanium (Ti) under different temperature damping parameter (Tdamp) values and heating/cooling rates. In the heating process, when the temperature reaches the melting point, the temperature of the system with lager Tdamp value decreases with the increase of average atomic potential energy. However, an increase in heating rate will cause the melting point to rise slightly. In the cooling process, a larger Tdamp value or a lower cooling rate is more conducive to the crystallization of Ti, which corresponding to the higher crystallization temperature.