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Structure of Spinel
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Structure of Spinel
This paper reviews the crystal structure of compounds with the general formula AB 2 X 4 , which crystallize with the same atomic structure as the mineral spinel, MgAl 2 O 4 . Three degrees of freedomExpand
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Disorder in Pyrochlore Oxides
Contour plots of disorder reaction energies across a wide variety of A2B2O7 pyrochlore oxides have been produced, using atomistic simulation calculations based on energy-minimization techniques. TheExpand
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Defect cluster formation in M2O3-doped cubic ZrO2
Abstract Atomistic simulation calculations based on energy minimization techniques have been used to study the energetics associated with M2O3 solution in ZrO2. Results predict that the bindingExpand
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Surface Area Loss of Supported Platinum in Polymer Electrolyte Fuel Cells
Life tests of polymer-electrolyte fuel cells using supported Pt catalyst in thin film catalyst layers are run for up to 4,000 h at maximum power. Particle ripening is readily evident using theseExpand
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Dynamical simulations of radiation damage and defect mobility in MgO
Collision cascades are investigated in MgO at energies ranging from 400 eV to 5 keV. Initial energy is imparted to the principle knock-on atom in the lattice and the cascade development is trackedExpand
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Oxygen migration in A2B2O7 pyrochlores
Abstract Atomic scale computer simulation has been used to predict activation energies for oxygen migration. In total, 54 compounds with the A 2 B 2 O 7 pyrochlore structure were simulated. In eachExpand
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Structural relaxation of amorphous silicon carbide.
We have examined amorphous structures of silicon carbide (SiC) using both transmission electron microscopy and a molecular-dynamics approach. Radial distribution functions revealed that amorphous SiCExpand
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First-principles prediction of disordering tendencies in pyrochlore oxides
Using first-principles calculations, we systematically predict the order-disorder energetics of series of zirconate (A{sub 2}Zr{sub 2}O{sub 7}), hafnate (A{sub 2}Hf{sub 2}O{sub 7}), titanate (A{subExpand
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Light ion irradiation-induced phase transformation in the monoclinic polymorph of zirconia
Abstract Ion irradiation damage experiments were performed at ∼80 K on polycrystalline samples of monoclinic, slightly sub-stoichiometric zirconia (ZrO 1.98 ). Following irradiation with 150 keV Ne +Expand
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