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Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots
See entry at http://hdl.handle.net/11256/76 for Angsten T et al (2014) Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ...
Au - HCP - Migration energy
Migration energy for HCP gold, self-diffusion.
Li-Ni-Mn-Co-Ti-O Voltage Profile
The performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo1-2x)O2 were investigated using density functional theory calculations. Examining the structural and electronic ...
Elemental vacancy diffusion for fcc and hcp structures
This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ...
Ta Melting Point Calculation by Small-cell Coexistence Method
We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ...