Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa

作者：Yi Wang, Dongquan Chen, Xinwei Zhang · 发表于：Physical Review Letters · 年份：2000 · DOI：10.1103/physrevlett.84.3220 · 被引用次数：190 · 研究领域：High-pressure geophysics and materials、Rare-earth and actinide compounds、Advanced Chemical Physics Studies

Calculated Hugoniots and 293-K isotherms at pressures up to 1 TPa (10 Mbar) for the five reference metals Al, Cu, Ta, Mo, and W are reported using the classical mean-field approach where both the cold and the thermal parts of the Helmholtz free energy are derived entirely from the 0-K total energies and electronic density of states calculated with the full-potential linearized augmented plane wave method within the generalized gradient approximation to exchange correlational functional. Our approach permits efficient computation and invokes no empirical parameters. Both the experimental Hugoniots and 293-K isotherms are reproduced excellently.