Effect of B Doping on Thermal Conductivity of Diamond
ZHAO Yongsheng1,2, YAN Fengyun1,*, LIU Xue3
1 State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China 2 School of Mechatronics Engineering, Lanzhou Institute of Technology, Lanzhou 730050, China 3 School of Petrochemical Engineering, Lanzhou University of Technology, Lanzhou 730050, China
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).
赵永生, 阎峰云, 刘雪. B掺杂对金刚石热导率的影响[J]. 材料导报, 2024, 38(20): 23080238-8.
ZHAO Yongsheng, YAN Fengyun, LIU Xue. Effect of B Doping on Thermal Conductivity of Diamond. Materials Reports, 2024, 38(20): 23080238-8.
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2024, Vol. 38 
