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- W3132187867 abstract "In order to reflect the regulation mechanism of nonmetal elements on the local mechanical properties of diamond-like carbon (DLC) film, the structure stability, mechanical properties and bonding characteristic of DLC film with nonmetal elements (H, N, O, S, P and Se) were investigated using first-principles calculation. The results show that, in all C-Nonmetal models, the phonon spectrum has no imaginary frequency and elastic constants meet the three Born stability criteria, which indicates that all configurations have dynamic and mechanical stability. In addition, based on the calculation of formation energy and the relaxation of tetrahedral configuration, it is found that compared with the other five nonmetallic atoms, N atom is the most stable in carbon structure. In elastic regime, the maximum elastic modulus and hardness are obtained by C-O model, which is due to the strong electronegativity between C and O. While in plastic range, C-P model has the maximum ideal tensile and shear strength (170.21 and 78.70 GPa). According to the magnitude of the ideal tensile strength (σ) in different directions, the order of σ is as follow: σ<100>>σ<110>>σ<111>. Furthermore, the electron localization between P and the surrounding carbon atoms is the strongest in all models and the C-P bond (ICOHP = −5.41 eV) is largest among all C-Nonmetal bonds, which may result in the maximum tensile and shear strength of C–P model in plastic range." @default.
- W3132187867 created "2021-03-01" @default.
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- W3132187867 date "2021-07-01" @default.
- W3132187867 modified "2023-09-23" @default.
- W3132187867 title "Tailoring the mechanical properties of diamond-like carbon film by doping of trace nonmetal elements: A first-principles study" @default.
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- W3132187867 doi "https://doi.org/10.1016/j.jallcom.2021.159151" @default.
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