Effects of twin thickness, strain rate, and temperature on the mechanical properties of nanotwinned diamond

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

Diamond and Related Materials Pub Date : 2024-11-16 DOI:10.1016/j.diamond.2024.111793

Xiuming Liu , Yuhang Zhang , Guangchuan Zhao , Dongliang Zhang , Feixiang Tang , Jianshu Liu , Yunfei Song , Qijun Wang , Fang Dong , Sheng Liu

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Abstract

Nanotwinned (NT) diamond is a superior ceramic material known for its extreme hardness and strength. Both intrinsic and extrinsic factors strongly affect the mechanical properties of NT diamond. Here, we perform molecular dynamics (MD) simulations to study the mechanical properties of NT diamond under uniaxial tension, emphasizing the effects of twin thickness, strain rate, and temperature. The structural evolution, crack initiation and propagation, and scaling laws of strength and toughness are studied. Our findings reveal that a higher number of branching cracks enhance the mechanical properties of NT diamond, particularly when compared to single-crystal diamond. The presence of twin structures alters the orientation of diamond atoms, changing the direction of crack propagation and resulting in increased branching cracks upon fracture. Within constrained geometries, a “thinner is stronger” trend is observed concerning twin thickness. Our quantitative analysis further shows that mechanical properties decline with decreasing strain rates and increasing temperatures. This strain rate effect is attributed to the relaxation of residual stress, where the released energy compensates for the formation of new surfaces. We also provide a predictive model for the mechanical properties of NT diamond, offering valuable insights for the development of high-performance NT superhard materials.

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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.