Bibliographic Details
| Title: |
Interionic potential for α-RbAg4I5-system at room temperature by molecular dynamics. |
| Authors: |
Burbano, J. C.1 (AUTHOR), Diosa, J. E.2,3 (AUTHOR), Peña Lara, D.2,3 (AUTHOR) diego.pena@correounivalle.edu.co |
| Source: |
Molecular Simulation. Jun2019, Vol. 45 Issue 9, p724-727. 4p. |
| Subjects: |
Statistical ensembles, Distribution (Probability theory), Space groups, Superionic conductors, Rubidium, Molecular dynamics |
| Abstract: |
A rigid-ion empirical pairwise potential for RbAg I including Coulomb (long range), Born–Mayer (short range), charge–dipole and dipole–quadrupole (Van der Waals) interactions, has been tested by molecular dynamics simulation with a statistical ensemble where the number of particle, volume, and total energy are constant, non-pressure (P = 0), and as space group were used. Structural (radial, pair, distribution function) and dynamical behaviour (mean square function) of rubidium, iodines, and silvers were evaluated and compared to experimental data reported at room temperature. The potential parameters were taken from different works. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
