Browsing Computational File Repository by Author "qijun_hong@brown.edu"

Now showing items 1-1 of 1

    • 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 ...