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19990831: $Zr_{100}Ce^{4+}_{200}Ce^{3+}_{200}O_{900}(V_O^{\cdot \cdot })_{100}$

GOAL

To be compared with 19990824 (41)/19990825 (42) to see the effect of zirconia addition on the oxygen diffusion coefficient.

NOTE

From now on I'm using the mpi_bsend version of DL_POLY, in an attempt to solve the ``deadlock'' problem. The mpi_bsend version means that I have recompiled DL_POLY after substituting all the mpi_send MPI calls for corresponding mpi_bsend ones, which should hopefully be safer with respect to possible deadlock problems (following a suggestion of CINECA consultant dr. Sigismondo Boschi)

Results

\begin{center}\vbox{\input{19990831-01.pslatex} }\end{center}

\begin{threeparttable} \begin{tabular}{lD{.}{.}{6}D{.}{.}{12}D{.}{.}{12}D{.}{.}{... ... & 0.429909228 & 0.0120271868 & 2.00453113 \\ \end{tabular}\end{threeparttable}