Phase transitions of copper precipitates in Fe-Cu alloys

J.J. Blackstock, G.J. Ackland

Research output: Contribution to journalArticlepeer-review


We report molecular dynamics calculations of the phase transition of copper precipitates in iron. We simulate a precipitate having undergone a phase transition from a bcc structure coherent with the iron matrix to a non-coherent close packed structure, as has been observed experimentally. Analytical tools were developed to simulate cross-sectional images and diffraction patterns of the precipitates so that their structure could be analysed and results compared directly with experiment. The results of the simulations support the theory of precipitate evolution put forward by Othen et al. where the precipitate goes from the bcc to the twinned 9R crystal structure. Also, the vacancy concentration and distribution are shown to be very important to precipitate evolution and to have a large influence on the stability of bcc precipitates.
Original languageEnglish
Pages (from-to)2127-2148
Number of pages22
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Issue number9
Publication statusPublished - 21 Apr 2008


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