Browsing by Subject "AB INITIO SIMULATION"

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  • AN AB INITIO STUDY OF NICKEL SUBSTITUTION INTO IRON 
    Vočadlo L.; Dobson D.P.; Wood I.G. (2006)
    Ab initio calculations at 0 K have been used to predict the effect of nickel on the phase stability of the body-centred-cubic (bcc), face-centred-cubic (fcc) and hexagonal-close-packed (hcp) phases of iron. We have calculated ...