Abstract
We present a method to evaluate the critical point of aluminum using a variational approach based on the ab initio molecular-dynamics code CPMD. We found that the critical density, temperature, and pressure are equal to , 7963 K, and 0.35 GPa, respectively. At the critical point, the system is rarefied, coupled, and degenerate. The shear-viscosity and the self-diffusion were estimated at the critical point. Using the Kubo-Greenwood formula, we obtained the electrical conductivity, the absorption coefficient, the index of refraction, and the reflectivity at the critical point. We followed Mott’s ideas to study the metal-nonmetal transition related to the critical point. Our method can be useful to investigate phase transition and the critical point of metals.
- Received 12 December 2008
DOI:https://doi.org/10.1103/PhysRevB.79.134202
©2009 American Physical Society