Browsing Chemistry Faculty Research, Publications and Presentations by Author "Zwanziger, Josef"

Now showing items 1-6 of 6

  • The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions 

    Journal of Materials Science May 2015, Volume 50, Issue 9, pp 3409-3415
    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 

    Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures Alexander L. Paterson, Margaret A. Hanson, Ulrike Werner-Zwanziger, and Josef W. Zwanziger The Journal of Physical Chemistry C 2015 119 (45), 25508-25517 DOI: 10.1021/acs.jpcc.5b09122
    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 

    Saumitra Saha, T.Z. Todorova, J.W. Zwanziger, Temperature dependent lattice misfit and coherency of Al3X (X = Sc, Zr, Ti and Nb) particles in an Al matrix, Acta Materialia, Volume 89, 1 May 2015, Pages 109-115, ISSN 1359-6454, http://dx.doi.org/10.1016/j.actamat.2015.02.004
    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 

    Phys. Rev. B 90, 024305
    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 

    M. Plucinski, J.W. Zwanziger, Topological constraints and the Makishima–Mackenzie model, Journal of Non-Crystalline Solids, Volume 429, 1 December 2015, Pages 20-23, ISSN 0022-3093, http://dx.doi.org/10.1016/j.jnoncrysol.2015.08.029
    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 

    Chem. Mater., 2015, 27 (7), pp 2633–2646 DOI: 10.1021/acs.chemmater.5b00429
    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 ...