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• W1966809218 endingPage "3702" @default.
• W1966809218 startingPage "3692" @default.
• W1966809218 abstract "The point-multipole model is used to calculate the electric-field-gradient tensors at the eight nonequivalent aluminum sites of the three ${mathrm{Al}}_{2}$Si${mathrm{O}}_{5}$ polymorphs, kyanite (four sites), andalusite (two sites), and sillimanite (two sites). The contribution from induced dipole and quadrupole moments of the oxygen ions is included. The oxygen-ion polarizabilities and the ${mathrm{Al}}^{3+}$ Sternheimer factor are considered as variable parameters to fit NMR measurements of the 34 independent field-gradient components. The best fit (average disagreement 21%) is obtained with ${ensuremath{alpha}}_{D}=0.5$ ${mathrm{AA{}}}^{3}$, ${ensuremath{alpha}}_{Q}=0.1$ ${mathrm{AA{}}}^{5}$, and ${ensuremath{gamma}}_{ensuremath{infty}}=ensuremath{-}4.9$. The disagreement is roughly the same at all eight sites. With the theoretical ${ensuremath{gamma}}_{ensuremath{infty}}=ensuremath{-}2.4$, and ${ensuremath{alpha}}_{D}=1.1$ ${mathrm{AA{}}}^{3}$, ${ensuremath{alpha}}_{Q}=0.1$ ${mathrm{AA{}}}^{5}$, the disagreement is 21% at the six octahedral sites but 82% at the five-coordinated site in andalusite, and 103% at the tetrahedral site in sillimanite. The oxygen-dipole contribution is very large; the quadrupole contribution is generally small but not negligible. Two recent refinements of the kyanite structure enable errors due to inaccuracy in the crystal structure parameters to be estimated. The thermal vibrations of the ions determined by x rays are calculated, and their contribution to the field gradients found to be quite small." @default.
• W1966809218 created "2016-06-24" @default.
• W1966809218 creator A5015875050 @default.
• W1966809218 date "1971-06-01" @default.
• W1966809218 modified "2023-10-18" @default.
• W1966809218 title "Electric-Field-Gradient Calculations in the Aluminum Silicates (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Si<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>O</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></…" @default.
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• W1966809218 doi "https://doi.org/10.1103/physrevb.3.3692" @default.
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