Ab initio determination of ultrahigh thermal conductivity in ternary compounds

TL;DR

This paper uses ab initio calculations to identify ternary compounds with ultrahigh thermal conductivity, revealing values up to 2100 W/mK driven by strong carbon-carbon bonds, advancing materials design for thermal management.

Contribution

It provides a predictive ab initio framework for calculating thermal conductivity in ternary compounds, highlighting the role of bonding and anharmonicity in ultrahigh thermal transport.

Findings

Identified ternary compounds with thermal conductivity up to 2100 W/mK.

Quantified phonon transport and anharmonic effects in B-X-C compounds.

Provided insights for atomistic design of high thermal conductivity materials.

Abstract

Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously investigated the fundamental lattice vibrational spectra in ternary compounds and determined the thermal conductivity using a predictive ab initio approach. Phonon transport in B-X-C (X = N, P, As) groups is systematically quantified with different crystal structures and high-order anharmonicity involving a four-phonon process. Our calculation found an ultrahigh room-temperature thermal conductivity through strong carbon-carbon bonding up to 2100 W/mK beyond most common materials and the recently discovered boron arsenide. This study provides fundamental insight into the atomistic design of thermal conductivity and opens up opportunities in new materials searching towards complicated compound structures. DOI: 10.1103/PhysRevB.103.L041203