Relationship between bonding characteristic and thermal property of amorphous carbon structure: Ab initio molecular dynamics study

Rao, Lixiang; Liu, Huan; Hu, Tianshi; Shao, Wei; Shi, Zhijun; Xing, Xiaolei; Zhou, Yefei; Yang, Qingxiang

doi:10.1016/j.diamond.2020.108211

Cited by 13 publications

(7 citation statements)

References 40 publications

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“…The sp 3 C fraction dependence with the incident energy is shown in Figure b, which is similar to the theoretical trends estimated by the sub-implantation model . We combined the simulated data of ta-C from AIMD , and our results to present the dependence between the film density and the sp 3 C fraction in Figure c, and this proved the feasibility and accuracy of the modified REBO-II potential.…”

Section: Methodssupporting

confidence: 78%

Evolution of the Microstructure, Hybridization, and Internal Stress of Al-Doped Diamond-Like Carbon Coatings: A Molecular Dynamics Simulation

et al. 2023

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Section: Methodssupporting

confidence: 78%

Evolution of the Microstructure, Hybridization, and Internal Stress of Al-Doped Diamond-Like Carbon Coatings: A Molecular Dynamics Simulation

et al. 2023

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“…As shown in Figure 9a,b, with the increase in the Ti percentage, the distribution of bond lengths and bond angles of the a-C film show an excessive trend from the bond length and bond angle distribution of diamond to the bond and bond angle of graphite. According to the previous simulation results, 2,44,45 the graphitization transformation of a-C results in the a-C biaxial stress transition from high compressive stress to high tensile stress. Similarly, with the increase in the Ti percentage, C atoms with sp 3 hybridization are transformed to C atoms with sp 2 hybridization in Figure 6, which indicates that doping Ti in a-C films leads to the graphitization of a-C films.…”

Section: Resultsmentioning

confidence: 64%

Effects of Ti Doping on Structure and Internal Stress of Amorphous Carbon Films on the γ-Fe Substrate: Molecular Dynamics Simulation

et al. 2021

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In this paper, C and Ti were used as the deposition atoms in the molecular dynamics model. The effects of Ti doping percentages (2, 8, 14, and 20 atom %) on the structure and internal stress of a-C films were investigated. The results showed that with the increase in the Ti percentage, the density of the intrinsic zone is gradually increased, while the growth rate is slowly decreased. The internal stress is gradually changed from compressive stress to tensile stress. Among them, when the Ti percentage is 14 atom %, the internal stress is closer to 0. The C percentage with sp 3 hybridization is decreased, while those with sp 2 and sp hybridizations are increased. The positions of the first and second peaks in the RDF were shifted to the left. Moreover, the distribution of bond lengths and bond angles in the intrinsic zone tend to change from diamond to graphite, which proves that Ti doping leads to the graphitization of a-C films. In addition, Ti doping affects the internal stress of a-C films by changing the C percentage with sp 3 hybridization in them.

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“…A reasonable cutoff distance is known to be between the first and second shells. 31 As shown in Figure 2, the first peak of RDF is around 1.6 Å, and the second peak is 2.3 Å. The intermediate value of 1.95 Å is taken as the cutoff length between carbon atoms, which is used to count the number of sp 3 , sp 2 , and sp 1 -bonded carbon atoms and C−C bonds during the simulation.…”

Section: ■ Modelingmentioning

confidence: 99%

“…To determine the coordination number of the carbon atom, it is necessary to determine the cutoff length in the good gap of the radial distribution function. A reasonable cutoff distance is known to be between the first and second shells . As shown in Figure , the first peak of RDF is around 1.6 Å, and the second peak is 2.3 Å.…”

Section: Modelingmentioning

confidence: 99%

Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

et al. 2023

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Whether a graphitization mechanism can control the low-friction behavior of DLC films is still controversial. In this paper, we establish the molecular dynamics model of the DLC film with graphene (DLC-GR-DLC) by LAMMPS and study the influence of the graphitization mechanism on the friction and wear behavior of the DLC film. The friction force of the DLC-GR-DLC model in the running-in stage is significantly smaller than that of the DLC film and then gradually increases to the same size as that of the DLC film. Further analysis indicates that the graphitization mechanism could indeed reduce the shear stress of the friction interface when graphene remains intact. However, the curling and breaking of the graphene structure will lead to an increase in shear force at the friction interface.

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Relationship between bonding characteristic and thermal property of amorphous carbon structure: Ab initio molecular dynamics study

Cited by 13 publications

References 40 publications

Evolution of the Microstructure, Hybridization, and Internal Stress of Al-Doped Diamond-Like Carbon Coatings: A Molecular Dynamics Simulation

Evolution of the Microstructure, Hybridization, and Internal Stress of Al-Doped Diamond-Like Carbon Coatings: A Molecular Dynamics Simulation

Effects of Ti Doping on Structure and Internal Stress of Amorphous Carbon Films on the γ-Fe Substrate: Molecular Dynamics Simulation

Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

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