11th International Workshop on the Mechanisms of Vacuum Arcs (MeVArc 2024)

Atomic and electronic structure of pure liquid copper by density functional theory and molecular dynamics simulation

4 Mar 2024, 15:15

20m

Poster Modeling and Simulations Poster Session

Speaker

Susumu Kato

Description

Copper is widely used in electric vehicles, for example in bus bars for motors and battery modules. Of course, it is also used in accelerators.
The optical properties of pure liquid copper near the melting point have been investigated [1] using density functional theory with the Quantum ESPRESSO package [2].
In this paper, the atomic and electronic structure of pure liquid copper from the melting point to the boiling point were investigated using density functional theory with the Quantum ESPRESSO package and molecular dynamics simulations with the LAMMPS [3].

[1] S. Kato et al., J. Phys.: Condens. Matter 35, 324004 (2023).
[2] P. Giannozzi et al., J. Phys. Condens. Matter 21, 395502 (19pp) (2009). P. Giannozzi et al., J. Phys.: Condens. Matter 29, 465901 (2017). Giannozzi, P. et al., J. Chem. Phys. 152, 154105 (2020).
[3] A. P. Thompson et al., Comp. Phys. Comm. 271, 10817 (2022).