Search
Now showing items 1-10 of 17
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 ...
Synthesis of Prodigiosene-Estrogen Conjugates: optimization of protecting group strategies and anticancer properties
(Canadian Journal of Chemistry, 2015)
The tripyrrolic prodigiosene skeleton was conjugated to several estrogen ligands. The conjugation was achieved via an ester linker that proved to be unusually sensitive to hydrolysis during synthesis. This work describes ...
The Electrochemical Behavior of Polyimide Binders in Li and Na Cells
(The Electrochemical Society, 2015-12-09)
The electrochemistry of aromatic and aliphatic polyimide binders was characterized in composite coatings for Li-ion and Na-ion battery negative electrodes. Aromatic polyimide was found to have a large first lithiation ...
NixSi1-x Alloys Prepared by Mechanical Milling as Negative Electrode Materials for Lithium Ion Batteries
(The Electrochemical Society, 2015-10-29)
NixSi1-x (0 ≤ x ≤ 0.5, x = 0.05) alloys were prepared by ball milling and studied as anode materials for lithium ion batteries. Nanocrystalline Si/NiSi2 phases were formed for x ≤ 0.25. The NiSi phase was observed for ...
Combinatorial Study of the Si-Sn-O System as Negative Electrode Materials in Li-Ion Cells
(The Electrochemical Society, 2015-11-17)
SixSnyO1-x-y films with 0.45 < x < 0.80, 0.05 < y < 0.35, and 0.05 < (1-x-y) < 0.40 have been prepared using a magnetron sputtering method. All compositions had an amorphous structure and good capacity retention. Reversible ...