TiAlCN coatings are increasingly widely applied in practice. Mathematical models of the formation and development of these coatings provide a foundation for researchers to predict and control their physical, chemical, and mechanical properties. In this paper, we present an atomic-scale molecular dynamics model for the growth of TiAlCN coatings, in which the deposition conditions are designed to represent typical cathodic arcs' evaporation parameters. By describing the deposition process of Ti, Al, C, and N atoms on the Fe substrate's surface, we evaluate the influence of Ti/Al and C/N atomic ratios on the hardness, friction coefficient, and surface roughness of TiAlCN coatings. These properties are critical for applications in mechanical fields, such as cutting tools and molds. The simulation results show that the maximum hardness of the TiAlCN coating is 31 GPa at a Ti/Al ratio of 7:3 and 36 GPa at a C/N ratio of 5:5. The minimum roughness is 3.83 Å at a Ti/Al ratio of 7:3 and 3.82 Å at a C/N ratio of 5:5. The lowest friction coefficient is 0.38 at a Ti/Al ratio of 7:3 and 0.25 at a C/N ratio of 5:5. These results are consistent with the experimental findings, confirming the reliability of the proposed theoretical model.
Citation: Duc Luan Nguyen, Duc Cuong Pham. Simulation of the effect of atomic ratio Ti/Al and C/N on the properties of TiAlCN film by molecular dynamics method[J]. AIMS Materials Science, 2026, 13(2): 240-257. doi: 10.3934/matersci.2026014
TiAlCN coatings are increasingly widely applied in practice. Mathematical models of the formation and development of these coatings provide a foundation for researchers to predict and control their physical, chemical, and mechanical properties. In this paper, we present an atomic-scale molecular dynamics model for the growth of TiAlCN coatings, in which the deposition conditions are designed to represent typical cathodic arcs' evaporation parameters. By describing the deposition process of Ti, Al, C, and N atoms on the Fe substrate's surface, we evaluate the influence of Ti/Al and C/N atomic ratios on the hardness, friction coefficient, and surface roughness of TiAlCN coatings. These properties are critical for applications in mechanical fields, such as cutting tools and molds. The simulation results show that the maximum hardness of the TiAlCN coating is 31 GPa at a Ti/Al ratio of 7:3 and 36 GPa at a C/N ratio of 5:5. The minimum roughness is 3.83 Å at a Ti/Al ratio of 7:3 and 3.82 Å at a C/N ratio of 5:5. The lowest friction coefficient is 0.38 at a Ti/Al ratio of 7:3 and 0.25 at a C/N ratio of 5:5. These results are consistent with the experimental findings, confirming the reliability of the proposed theoretical model.
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Duc Luan Nguyen, Duc Cuong Pham. Simulation of the effect of atomic ratio Ti/Al and C/N on the properties of TiAlCN film by molecular dynamics method[J]. AIMS Materials Science, 2026, 13(2): 240-257. doi: 10.3934/matersci.2026014
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