journal article·2022-12-26

An Efficient Strategy for Searching High Lattice Thermal Conductivity Materials

Chenhan Liu, Chao Wu, Tao Song, Yunshan Zhao, Juekuan Yang, Ping Lu, Gang Zhang, Yunfei Chen

ACS Applied Energy Materials· Volume 5· Issue 12
Publisher page

Abstract

Searching for high thermal conductivity materials to efficiently conduct heat for various applications is a long-term endeavor. In 1973, Slack gave four rules for a material with high thermal conductivity, including low atomic mass, strong interatomic bonds, simple crystal structure, and low lattice anharmonicity. Comparing the thermal conductivities of 5 carbon allotropes carefully selected from the Carbon Allotrope Database, we found that a high symmetry operation number SO or a small atom number n in the primitive unit cell can significantly reduce the phonon–phonon scattering phase space. Based on SO and n, we comprehensively searched the Database of 803 carbon allotropes and found that the bcc-C6 allotrope has a high thermal conductivity owing to its high SO of 96 and small n of 6. The calculated lattice thermal conductivity of bcc-C6 can reach 2198 W/m K at room temperature if its atomic packing fraction equals that of diamond. Our findings indicate that high crystal symmetry can be employed as an efficient strategy to search for materials with high thermal conductivity.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Thermal properties of materials · Machine Learning in Materials Science · Boron and Carbon Nanomaterials Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Micro- and Nano-scale Thermal Measurement and Thermal Management Laboratory, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing, 210023P. R. China

Jiangsu Key Laboratory for Numerical Simulation of Large-Scale Complex Systems, Nanjing Normal University, Nanjing, 210023, P. R. China

Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing, 211100, P. R. China

NNU-SULI Thermal Energy Research Center (NSTER) & Center for Quantum Transport and Thermal Energy Science (CQTES), School of Physics and Technology, Nanjing Normal University, Nanjing210023, P. R. China

Institute of High Performance Computing, Agency for Science, Technology and Research, 138632, Singapore

Funding

Natural Science Foundation of Jiangsu Province · Government of Jiangsu Province · Jiangsu Science and Technology Department · National Natural Science Foundation of China · Higher Education Institutions of Jiangsu Province · Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, Southeast University · Nanjing Science and Technology Innovation Project for Overseas Students

References (39)

Show source-provided references
1. 10.1109/T-ED.1969.1675410.1109/T-ED.1969.16754 ↗
2. 10.1103/PhysRevLett.70.376410.1103/PhysRevLett.70.3764 ↗
3. 10.1103/PhysRevB.47.1485010.1103/PhysRevB.47.14850 ↗
4. 10.1103/PhysRevLett.68.280610.1103/PhysRevLett.68.2806 ↗
5. 10.1103/PhysRevB.97.14430510.1103/PhysRevB.97.144305 ↗
6. 10.1126/science.aaz614910.1126/science.aaz6149 ↗
7. 10.1126/science.aat552210.1126/science.aat5522 ↗
8. 10.1126/science.aat793210.1126/science.aat7932 ↗
9. 10.1126/science.aat898210.1126/science.aat8982 ↗
10. 10.1126/science.aau479310.1126/science.aau4793 ↗
11. 10.1038/nmat306410.1038/nmat3064 ↗
12. 10.1103/PhysRevLett.126.11590110.1103/PhysRevLett.126.115901 ↗
13. 10.1103/PhysRevB.103.L04120310.1103/PhysRevB.103.L041203 ↗
14. 10.1039/C8TA12236A10.1039/C8TA12236A ↗
15. 10.1039/D1CP02347K10.1039/D1CP02347K ↗
16. 10.1016/0022-3697(73)90092-910.1016/0022-3697(73)90092-9 ↗
17. 10.1103/PhysRevLett.111.02590110.1103/PhysRevLett.111.025901 ↗
18. 10.1103/PhysRevLett.125.08590110.1103/PhysRevLett.125.085901 ↗
19. 10.1103/PhysRevLett.124.06590110.1103/PhysRevLett.124.065901 ↗
20. 10.1103/PhysRevB.77.18430210.1103/PhysRevB.77.184302 ↗
21. 10.1103/PhysRevB.103.18430210.1103/PhysRevB.103.184302 ↗
22. 10.1016/j.ijheatmasstransfer.2021.12165910.1016/j.ijheatmasstransfer.2021.121659 ↗
23. 10.1103/PhysRevMaterials.3.03460310.1103/PhysRevMaterials.3.034603 ↗
24. 10.1016/j.joule.2018.02.01610.1016/j.joule.2018.02.016 ↗
25. 10.1002/anie.20160065510.1002/anie.201600655 ↗
26. 10.1103/PhysRevB.97.01410410.1103/PhysRevB.97.014104 ↗
27. 10.1039/C5CP00803D10.1039/C5CP00803D ↗
28. 10.1016/j.scriptamat.2015.07.02110.1016/j.scriptamat.2015.07.021 ↗
29. 10.1016/j.cpc.2014.02.01510.1016/j.cpc.2014.02.015 ↗
30. 10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
31. 10.1103/PhysRevLett.100.13640610.1103/PhysRevLett.100.136406 ↗
32. 10.1103/PhysRevB.80.12520310.1103/PhysRevB.80.125203 ↗
33. 10.1088/0953-8984/20/16/16520910.1088/0953-8984/20/16/165209 ↗
34. 10.1103/PhysRevB.89.18430410.1103/PhysRevB.89.184304 ↗
35. 10.1103/PhysRevB.91.14430410.1103/PhysRevB.91.144304 ↗
36. 10.1103/PhysRevB.82.11542710.1103/PhysRevB.82.115427 ↗
37. 10.1103/PhysRevB.83.23542810.1103/PhysRevB.83.235428 ↗
38. 10.1016/j.mtphys.2021.10051610.1016/j.mtphys.2021.100516 ↗
39. Aroyo M. I. · Bulg. Chem. Commun. · 2011 · 43 · 183