Nanoindentation of boron-doped diamond on (001) crystal plane by molecular dynamics simulations

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-02-01 DOI:10.1016/j.diamond.2024.111903

Xin Liu , Weiping Peng , Shengnan Shen , Zhenshen Deng

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Abstract

Boron-doped diamond is a crucial material for ultra-precision devices, with its mechanical properties and internal defect distribution being key factors that impact the efficiency and service life of such devices. This paper employs an innovative molecular dynamics method to analyze the nanoindentation process of boron-doped diamond with varying doping concentrations and crystal directions, offering valuable insights for the processing of boron-doped diamond. Firstly, a model of boron-doped diamond is built and nanoindentation simulations are conducted on the (001) crystal plane, with a comparative study for both 1 % boron-doped and pure diamond. Secondly, nanoindentation calculations and analyses are performed on the (001) crystal plane of diamonds doped with 0.1 %, 0.5 %, and 5 % boron to investigate the mechanical properties and dislocation evolution mechanisms across different boron-doping concentrations. Finally, the nanoindentation process of the (110) and (111) crystal planes of 1 % boron-doped diamond are calculated and analyzed to explore the crystal anisotropy in boron-doped diamond. The results show that boron-doped diamond exhibits higher Young's modulus, critical pressure, and stiffness compared to pure diamond. Furthermore, the equivalent von Mises stress on the stress concentration area and the quantity of dislocation during the nanoindentation loading process are reduced in boron-doped diamond compared to pure diamond. Meanwhile, the results demonstrate significant variations in the mechanical properties of diamond with different boron doping concentrations. The generation and diffusion mechanism of dislocations, as well as the type and quantity, do not exhibit consistency with increasing doping concentration. Moreover, our results suggest that (110) and (111) crystal surfaces have a lower critical pressure for inelastic deformation compared to (001) crystal surface, while their stiffness is higher. This study has the potential to advance the precision processing technology of boron-doped diamond.

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.