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

Abstract

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.

Keywords:

• self-guided molecular dynamics
• phase transformation
• Cu precipitate
• α-iron
• aging
• atomic structure
• atomistic simulation
• martensitic transformations
• metals
• molecular dynamic simulations
• nanoscale precipitates