| Issue |
EPJ Web Conf.
Volume 151, 2017
16th International Conference on Liquid and Amorphous Metals (LAM-16)
|
|
|---|---|---|
| Article Number | 05004 | |
| Number of page(s) | 6 | |
| Section | Modelling / Simulations | |
| DOI | https://doi.org/10.1051/epjconf/201715105004 | |
| Published online | 21 August 2017 | |
https://doi.org/10.1051/epjconf/201715105004
New potentials for multiscale simulations of liquid metals
South Ural State University, Chelyabinsk, Russia
* e-mail: sobolevan@susu.ru
Published online: 21 August 2017
We present the technique and results for finding norm-conserving pseudopotentials and EAM potentials that can be used to recover atomic and electronic structure of liquid iron at and above the melting point. Pseudopotentials were found by minimizing the energy differences of our results with all-electron reference methods; EAM potentials — by the modified hybridization method proposed earlier by Belashchenko. We show that these potentials are at least as accurate in describing liquid iron as the established potentials in the field.
© The Authors, published by EDP Sciences, 2017
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