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Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots
(2014-09-18)
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: ...
Li-Ni-Mn-Co-Ti-O Voltage Profile
(2014-08-11)
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
(2014-08-08)
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
(2014-08-16)
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 ...