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

Abe, Yosuke; Jitsukawa, Shiro

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 $$alpha$$-iron that took place during thermal ageing. 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.

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Category:Materials Science, Multidisciplinary

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