Phonon Band Center: A Robust Descriptor to Capture Anharmonicity

TL;DR

This paper introduces the phonon band center (PBC), a simple and cost-effective descriptor that captures anharmonicity and correlates strongly with lattice thermal conductivity, aiding material design.

Contribution

It proposes the PBC metric as a novel, physics-based descriptor for anharmonicity, validated across multiple material classes to predict thermal conductivity.

Findings

PBC inversely correlates with the Gruneisen parameter.

PBC strongly correlates with lattice thermal conductivity.

The method effectively differentiates materials based on anharmonicity.

Abstract

Understanding anharmonicity is crucial for designing materials with desired lattice thermal conductivity. Designing a material descriptor that effectively captures anharmonicity while being cost-effective remains a significant challenge. This work proposes a simple metric that helps explain the diversity in lattice thermal conductivity (kl) among materials by quantifying their anharmonic effects. This descriptor "phonon band center" (PBC) encapsulates the critical factors associated with the physics of phonon scattering, revealing a simple inverse relationship with the Gruneisen parameter, the response of phonons with changing volume, and strong correlation with lattice thermal conductivity. This metric has been established using the chalcopyrite class of materials and subsequently validated across various classes of materials using experimental kl. Our approach effectively differentiates materials based on PBC, thereby streamlining the identification of candidates with desirable kl.