Browsing First Principles Phase Stability (FPPS) Files by Subject "Computational File Repository Categories::METHODS::First Principles"

Now showing items 1-5 of 5

    • Au - HCP - Migration energy 

      Morgan, Dane (2013-05-06)
      Migration energy for HCP gold, self-diffusion.

    • Elemental vacancy diffusion for fcc and hcp structures 

      Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane (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 ...

    • Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots 

      Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane (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 

      Markus, Isaac M; Asta, Mark (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 ...

    • Ta Melting Point Calculation by Small-cell Coexistence Method 

      Hong, Qijun; van de Walle, Axel (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 ...