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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: ...
Electronic structures of long periodic stacking order structures in Mg: A first-principles study
Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present ...
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 ...
CaCO3-MgCO3 and CdCO3-MgCO3
Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ...
Np incorporation into metal organic frameworks
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 ...