Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D52: Electronic Structure: Thermodynamic and Optical Properties
3:00 PM–5:48 PM,
Monday, March 6, 2023
Room: Room 308
Sponsoring
Unit:
FIAP
Chair: Daniel Jost, Stanford University
Abstract: D52.00001 : A size-consistent Gruneisen-quasiharmonic approach for lattice thermal conductivity*
3:00 PM–3:12 PM
Presenter:
Chee Kwan Gan
(Institute of High Performance Computing)
Author:
Chee Kwan Gan
(Institute of High Performance Computing)
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).
*A*STAR RIE2020 Advanced Manufacturing and Engineering (AME) Programmatic Grant No A1898b0043, Singapore
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