Ab initio simulation of liquid Mo and W near the liquid-gas coexistence curve
Abstract
We present quantum molecular dynamics calculations of thermodynamic properties of expanded liquid molybdenum and tungsten. The liquid-gas coexistence curve and critical point parameters for these metals are estimated. We also analyze all available isobaric expansion experimental data and theoretical estimations of critical points for Mo and W.
- Publication:
-
Journal of Physics Conference Series
- Pub Date:
- January 2018
- DOI:
- 10.1088/1742-6596/946/1/012093
- Bibcode:
- 2018JPhCS.946a2093M