| Autor: |
Aydın, Yenal, Günay, Seçkin D., Akdere, Ünsal, Taşseven, Çetin |
| Předmět: |
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| Zdroj: |
Molecular Simulation; Jan2024, Vol. 50 Issue 1, p1-8, 8p |
| Abstrakt: |
The static structure and self-ionic transport in solid and molten magnesium phosphide (Mg3P2) are investigated by means of the molecular dynamics simulation and the hypernetted-chain theory of liquids using a newly developed semiempirical pairwise potential. Parameters of the potential were fitted to the lattice constant and bulk modulus, and then it was tested in NVE ensemble simulation at 300 K at which X-ray powder diffraction pattern was correctly reproduced. The static structure and the dynamics of self-ion transport were investigated in NPT simulations between 300 and 1500 K. The temperature evolution of the radial distribution functions, coordination numbers, mean square displacements, self-diffusion coefficients and solid–liquid transition were established at solid and liquid phases that will be informative for the thermoelectronic, optoelectronic and energy storage applications of the magnesium phosphide. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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