Now showing items 1-6 of 6
Thermal, vibrational, and thermoelastic properties of Y2Mo3O12 and their relations to negative thermal expansion
(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
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 ...
The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions
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
(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) ...
Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties
(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 ...
Temperature dependent lattice misfit and coherency of Al3X (X = Sc, Zr, Ti and Nb) particles in an Al matrix
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 ...