期刊
PHYSICAL REVIEW B
卷 79, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.155105
关键词
density functional theory; electronic density of states; entropy; equations of state; free energy; liquid helium; liquid theory; molecular dynamics method; Monte Carlo methods
资金
- Division Of Astronomical Sciences
- Direct For Mathematical & Physical Scien [0813934] Funding Source: National Science Foundation
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387-5.35 g cm(-3) and 500 K-1.28x10(8) K. One coherent equation of state is derived by combining DFT-MD data at lower temperatures with PIMC results at higher temperatures. Good agreement between both techniques is found in an intermediate-temperature range. For the highest temperatures, the PIMC results converge to the Debye-Huckel limiting law. In order to derive the entropy, a thermodynamically consistent free-energy fit is used that reproduces the internal energies and pressure derived from the first-principles simulations. The equation of state is presented in the form of a table as well as a fit and is compared with different free-energy models. Pair-correlation functions and the electronic density of states are discussed. Shock Hugoniot curves are compared with recent laser shock-wave experiments.
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