Browsing First Principles Phase Stability (FPPS) Files by Author "Caltech"
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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 ...