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Using Lattice Energies to Model the Physical/Chemical Behavior of a Doped Refractory Oxide

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Conclusions

The calculated lattice energies apparently reflect the hydration susceptibility as a function of dopant species. While the experimental work done in this area is limited, what is reported in the literature supports the present work. The calculated lattice energies are also a function of dopant concentration. Experimental results would be useful in determining the accuracy of this observation. A degree of ordering has been imposed due to the relatively small supercell used in this study. The 2×2×2 models used in these studies imposed a high degree of order on the defects in the system. We are in the process of investigating the dependence of doped lattice energy estimates on the size of the supercell. We plan to use a supercell which contains 64 unit cells, which will open up the number of possible defect configurations. We also plan to correlate future results to systematic measurements of hydration susceptibility, sintering behavior, surface microhardness, as well as elasticity and strength properties. A more accurate portrayal of these structures will require a significant amount of computing time. Indications are that these types of studies can be profitable.

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Authors
  1. Scott A. Howard
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  2. Soon-Ho Lee
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  3. Robert E. Moore
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Howard, S.A., Lee, SH. & Moore, R.E. Using Lattice Energies to Model the Physical/Chemical Behavior of a Doped Refractory Oxide. MRS Bulletin 14, 60–64 (1989). https://doi.org/10.1557/S0883769400061224

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  • DOI: https://doi.org/10.1557/S0883769400061224

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