B掺杂对金刚石热导率的影响

doi:10.11896/cldb.23080238

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Abstract Metal matrix diamond composites have gained significant attention due to their high thermal conductivity and low coefficient of thermal expansion. Boron doping is widely applied to modify the surface of diamonds. Therefore, it is necessary to investigate in-depth the impact of boron doping on the thermal conductivity properties of diamond. In this study, we conducted a systematic examination of various key properties of B-doped diamond using first-principles calculations. These properties encompass electronic characteristics, lattice vibrations, thermodynamic behavior, lattice thermal conductivity, phonon velocities, phonon mean free paths, and phonon lifetimes. (Our findings shed light on the intricate relationship between B doping and thermal behavior of diamond). Our results reveal that when the B doping concentration reaches 12.5at%, thermal transport characteristics of diamond undergo significant alterations, leading to a substantial decrease in the maximum lattice thermal conductivity to 452 W·m^-1·K^-1. This change can be primarily attributed to the introduction of weakly polar C-B bonds by B atoms, disrupting lattice vibrations and eliminating lattice vibration degeneracy. As a consequence, these alterations affect lattice vibration properties and dynamic stability, ultimately impacting thermal transport. Furthermore, B doping has a noticeable impact on phonon behavior. Internal phonon mean free paths are reduced from 10⁴ nm to 10² nm, resulting in diminished phonon propagation distances. Phonon lifetimes also experience a prominent reduction from 80 ps to as low as 6 ps due to the perturbation of lattice vibrations. This study provides in-depth insights into the mechanisms underlying the impact of B atom doping on thermal conductivity of diamond. The findings can offer valuable theoretical guidance for material design and applications (By elucidating these aspects, this research contributes to advancing the understanding of diamond materials and refining their utilization in various fields).

Key words： diamond doping B thermal conductivity first principles

Published: 25 October 2024 Online: 2024-11-05

CLC number:

TB131

Fund:Gansu Provincial Department of Education Industry Support Program (2021CYZC-34), Gansu Higher Education Innovation Fund (2021B-310).

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	ZHAO Yongsheng
	YAN Fengyun
	LIU Xue

Cite this article:

ZHAO Yongsheng,YAN Fengyun,LIU Xue. Effect of B Doping on Thermal Conductivity of Diamond[J]. Materials Reports, 2024, 38(20): 23080238-8.

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http://www.mater-rep.com/EN/10.11896/cldb.23080238 OR http://www.mater-rep.com/EN/Y2024/V38/I20/23080238

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