Ab initio simulation of the dynamic shock response of single crystal and lightweight multicomponent alloy.

[Display omitted] • Shock response of lightweight multicomponent alloy is simulated by AIMD with MSST. • Both migration of atoms and electronic transition are involved in shock compression. • Multicomponent alloy can be disordered due to different migration ability of atoms. • Crystal orbitals contributions and density of states are changed after compression. • Electrons response more quickly to the shock compression than crystal structure. The dynamic response of shock wave impact on single crystal aluminium and lightweight multicomponent alloy Al-Cu-Li-Mg is simulated by using the combination of Ab initio Molecular Dynamics (AIMD) and Multi-Scale Shock Technique (MSST), with the analysis carried out at the atomic/electronic levels. The simulation is verified by comparing the particle velocity of single crystal obtained in this work with the data in literature. The shock compression process not only involves the migration of atoms, but also is related to electronic transition. Two stages could be found in the shock compression process: oscillatory compression of the crystal cell and oscillatory migration of the atoms. The crystal structure of the multicomponent alloy could be disordered even at low shock speed, due to the difference in the ability to migrate between different kinds of atoms. As the sample is shock-compressed, the contribution proportion of crystal orbitals shows a sharp decrease for D orbital, while it increases significantly for S orbital and P orbital. The electron structure shows a quicker response to the shock wave compression process than the crystal structure. The orbital contribution from P orbital of the crystal is mainly due to the P orbital of Al atoms, while the orbital contribution from D orbital of the crystal is mainly due to the D orbital of Cu atoms. Total Density of States (TDOS) is mainly contributed by the Projected Density of State (PDOS) of Cu atoms in the occupied state of energy levels, while it is close to the PDOS of Al atoms in the non-occupied state of energy levels. [ABSTRACT FROM AUTHOR]