Phase transformation of Cu precipitate in Fe-Cu alloy studied using self-guided molecular dynamics.

The self-guided molecular dynamics (SGMD) method, which can enhance the conformational sampling efficiency in MD simulations, was applied in investigating the phase transformation of Cu precipitate in α-iron that took place during thermal aging. It was shown that the SGMD method can accelerate calculating the bcc to 9R structure transformation of a small precipitate (even 4.0 nm in size), enabling the transformation without introducing any excess vacancies. The size dependence of the transformation also agreed with that seen in previous experimental studies. [ABSTRACT FROM AUTHOR]