A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics
| Autor: | J.-F. Danel, L. Kazandjian |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Equation of state Charge (physics) 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular dynamics Volume (thermodynamics) Simple (abstract algebra) 0103 physical sciences Atom Density functional theory Configuration space Statistical physics 010306 general physics 0210 nano-technology |
| Zdroj: | Physics of Plasmas. 25:060702 |
| ISSN: | 1089-7674 1070-664X |
| DOI: | 10.1063/1.5026045 |
| Popis: | It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results. |
| Databáze: | OpenAIRE |
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