Lattice stability of ordered Au-Cu alloys in the warm dense matter regime

TL;DR

This study investigates the dynamical stability of ordered Au-Cu alloys in the warm dense matter regime, revealing phonon hardening and destabilization effects influenced by electronic and interatomic interactions.

Contribution

It provides first principles calculations of phonon dispersions showing how warm dense conditions affect alloy stability, a novel insight into alloy behavior under extreme states.

Findings

Phonon hardening observed in Au-Cu alloys under warm dense conditions.

Destabilization of certain phonon modes due to short-range interactions.

Long-range interactions stabilize phonons at ambient conditions.

Abstract

In the warm dense regime, where the electron temperature is increased to the same order of the Fermi temperature, the dynamical stability of elemental metals depends on its electronic band structure as well as its crystal structure. It has been known that phonon hardening occurs due to an enhanced internal pressure caused by electron excitations as in close-packed simple metals, whereas phonon softening occurs at a specific point in the Brillouin zone as in body-centered cubic metals. Here, we investigate the dynamical stability of binary ordered alloys (Au and Cu) in the L1$_0$ and L1$_2$ structures. By performing first principles calculations on phonon dispersions, we demonstrate that warm dense Au-Cu systems show phonon hardening behavior except the lowest frequency phonon mode at point R of AuCu in the L1$_0$ structure. We show that when a phonon mode is stabilized by long-range interatomic interactions at ambient condition, such a phonon will be destabilized by the short-range nature of the warm dense matters.