Browsing by Author "Zwanziger, Josef"
Now showing items 1-6 of 6
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The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions
Romao, Carl; Morelock, Cody; Johnson, Michel; Zwanziger, Josef; Wilkinson, Angus; White, Mary Anne (Springer, 2015-05-01)Scandium trifluoride (ScF3) exists in a cubic ReO3 structure that exhibits negative thermal expansion from 10 to 1100 K, while substituted Sc1−x Y x F3 materials display the same behavior at room temperature but transition ... -
Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
Paterson, Alexander L; Hanson, Margaret; Werner-Zwanziger, Ulrike; Zwanziger, Josef (American Chemical Society, 2015-10-26)A broad series of crystalline lanthanum oxide-based materials has been investigated through high-field 139La solid state nuclear magnetic resonance (ssNMR) spectroscopy and ab initio density functional theory (DFT) ... -
Temperature dependent lattice misfit and coherency of Al3X (X = Sc, Zr, Ti and Nb) particles in an Al matrix
Saha, Saumitra; Todorova, Tsanka; Zwanziger, Josef (Elsevier, 2015-05-01)The lattice coherency and critical radii for Al3X precipitates in an aluminum matrix were computed using first-principles methods. From density functional perturbation theory and the quasi-harmonic approximation, the unit ... -
Thermal, vibrational, and thermoelastic properties of Y2Mo3O12 and their relations to negative thermal expansion
Romao, Carl; Miller, Kimberley; Johnson, Michel; Zwanziger, Josef; Marinkovic, Bojan; White, Mary Anne (American Physical Society, 2014-07-21)Y2 Mo3O12, a material that exhibits negative thermal expansion (NTE) from 10 to 1173 K, offers an excellent opportunity to examine relationships between NTE and other physical properties over a wide temperature range. We ... -
Topological constraints and the Makishima–Mackenzie model
Plucinski, Michal; Zwanziger, Josef (Elsevier, 2015-12-01)Computations of the elastic properties of networks with bond stretch and bond angle bend forces are carried out in order to study their behavior as a function of average coordination number. It is found that the elastic ... -
Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties
Romao, Carl; Perras, Fred; Werner-Zwanziger, Ulrike; Lussier, Joey; Miller, Kimberley; Calahoo, Courtney; Zwanziger, Josef; Bieringer, Mario; Marinkovic, Bojan; Bryce, David; White, Mary Anne (American Chemical Society, 2015-03-23)The coefficient of thermal expansion of ZrMgMo3O12 has been measured and was found to be extremely close to zero over a wide temperature range including room temperature ( = (1.6 ± 0.2) × 10–7 K–1 from 25 to 450 °C by X-ray ...