Equation of state and transport properties of warm dense aluminum by ab initio and chemical model simulations
| Autor: | Qi-Feng Chen, Jun Zheng, Weilong Quan, Yunjun Gu, Zhi-Guo Li, Zhijian Fu, Wei Zhang |
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| Rok vydání: | 2017 |
| Předmět: |
Physics
Equation of state Ab initio chemistry.chemical_element Thermodynamics Atmospheric temperature range Condensed Matter Physics 01 natural sciences 010305 fluids & plasmas Thermal conductivity chemistry Nonmetal Coupling parameter Aluminium Electrical resistivity and conductivity 0103 physical sciences Physical chemistry 010306 general physics |
| Zdroj: | Physics of Plasmas. 24:013303 |
| ISSN: | 1089-7674 1070-664X |
| Popis: | We have performed the ab initio molecular dynamics (AIMD) simulations for aluminum in the density and temperature range of 2.35–7.00 g cm−3 and 1000–70 000 K, respectively. The equation-of-state data obtained from the AIMD simulations are consistent with the available experimental and theoretical results. The electrical conductivity and thermal conductivity obtained by combining the Kubo-Greenwood formula with the AIMD simulations are also in agreement with the available experimental and theoretical results. The electrical conductivity calculated by a linear mixing rule (LMR) in the chemical picture provides appropriate although relatively underestimated values compared to those based on AIMD simulation. Both LMR and AIMD simulations demonstrate that a metal to nonmetal transition takes place at a temperature less than 30 000 K. The thermal power calculated shows not the direct signal connecting with the metal-nonmetal transition. The coupling parameter, degeneracy parameter, and fractions of warm dense a... |
| Databáze: | OpenAIRE |
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