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  • Computer simulation of phase transitions in zirconia

    Creator:
    Love, Michael J.
    Abstract:
    Experimental data on the structural phase changes in zirconia are summarized. The computational techniques of molecular dynamics are reviewed and equations of motion are formulated which allow the study of phase changes as a function of temperature and pressure. The molecular dynamics program NPT which was written for this purpose...
    Resource Type:
    Dissertation
    Full Text:
    Sri P s = a- ; = Qs N H ri(v) 2mis2 + (1)(fi) (f +1)kTegIn(s) 1-1i=i In these equations, s is a