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Topological constraints and the Makishima–Mackenzie model
(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 ...
The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions
(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
(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
(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 ...