A size-consistent Gruneisen-quasiharmonic approach for lattice thermal conductivity

We present a size-consistent Gruneisen-quasiharmonic approach (GQA)[1] for the calculation of the lattice thermal conductivity, which

is of fundamental importance and crucial for the performance of thermal management, heat dissipation, thermoelectrics, and thermal barrier coatings.

We identify the size-inconsistency problem of the original Slack formulae[2] for the estimation of the lattice thermal conductivity.

We then propose a way to resolve this issue by appealing to the expected variations of the constant-volume heat capacity. Using the

recently proposed small-displacement method[3] and the phonon connectivity[4] to calculate accurately the Gruneisen parameters, we

make prediction of the lattice conductivity for a range of materials from diamond, zincblende, rocksalt, and wurtzite structures.

We expect this new GQA with the modified Slack formulae could be used as an effective and practical

predictor for lattice thermal conductivity, especially for crystals with large number of atoms in the primitive cell.

[1] C. K. Gan and E.K. Koh, EPL (2022 to appear).

[2] D. T. Morelli and G. A. Slack, in High Thermal Conductivity Materials, edited by S. L. Shindé and J. S. Goela (Springer, New York, 2006) p. 37.

[3] C. K. Gan, Y. Liu, T. C. Sum, and K. Hippalgaonkar, Comput. Phys. Comm. 259, 107635 (2021).

[4] C. K. Gan and Z.-Y. Ong, J. Phys. Commun. 5, 015010 (2021).