Analyzing coherent phonon mode-conversion in gradient superlattices with atomistic wave-packet simulations

TL;DR

This paper uses atomistic wave-packet simulations to study how coherent phonons and mode-conversion behave in gradient superlattices, revealing the importance of long-range disorder in phonon transmission and thermal conductivity control.

Contribution

It introduces a detailed atomistic simulation approach to analyze coherent phonon mode-conversion in gradient superlattices, highlighting the role of long-range disorder over short-range order.

Findings

Coherent phonons exhibit intermediate behaviors between ordered and disordered structures.

Long-range disorder significantly impacts phonon transmission, unlike short-range order.

Manipulating interface disorder can tailor phonon thermal conductivity.

Abstract

In this study, we have used atomistic phonon wave-packet simulations to investigate the manifestation of coherent phonons and phonon transmission in gradient superlattices (SL) based on ordered arrangements of varied SL period sizes. We specifically explore how coherent mode-conversion in these quasi-periodic structures changes as function of three key structural parameters: (1) the number of distinct period sizes, (2) the number of periods present for each distinct period size, and (3) the arrangement of period sizes in either an ascending or descending arrangement. Comparisons to periodic SLs and aperiodic SLs are highlighted, revealing that coherent phonons in gradient SLs generally exhibit behaviors characteristic of intermediate states between the fully ordered and disordered structures. Interestingly, changes to the short-range order of GMLs does not significantly influence transmission, indicating that long-range disorder is far more important to coherent mode-conversion. Our results indicate that manipulating the long-range disorder of interfaces could be an effective strategy to tailor phonon thermal conductivity of SL architectures.