| JIANG Zhao,GAO Heng-jiao,ZHOU Hui,XIAO Geng-jie,CHENG Gong,WANG Ke-liang.First-principles Calculations on the Performance of the Atom Layer Deposition Modified CrN Hard Coatings[J],50(11):202-207 |
| First-principles Calculations on the Performance of the Atom Layer Deposition Modified CrN Hard Coatings |
| Received:December 22, 2020 Revised:May 08, 2021 |
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| DOI：10.16490/j.cnki.issn.1001-3660.2021.11.020 |
| KeyWord:first-principles atomic layer deposition CrN interface property performance simulation |
| Author | Institution |
| JIANG Zhao |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
| GAO Heng-jiao |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
| ZHOU Hui |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
| XIAO Geng-jie |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
| CHENG Gong |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
| WANG Ke-liang |
Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou , China |
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| Abstract: |
| Based on the first-principles of density functional theory, the key properties of the atomic layer deposition modified CrN coating were simulated calculation to fully understand the evolution of microstructure and the nature of microstructure and interface structure of the coating, and to provide theoretical guidance for the subsequent study of atomic layer deposition CrN technology. By establishing the CrN(011)-CrN(011) composite system model, the interface properties, elastic properties and thermodynamic properties of the coating were analyzed and calculated. After the model structure was optimized, the spacing between each atomic layer was reduced in different degrees, and the distance between each layer tends to be the same. The density of state analysis demonstrates that the excellent structure stability mainly comes from the interaction between Cr-3d and N-2p in the range of −6.4 to 4.8 eV. The elastic constants based on stress-strain satisfy the basis of Bonn's criterion, the mechanical properties are stable, and the stiffness, bulk modulus and shear modulus of the CrN(011)-CrN(011) coating is 30.29, 409.83, 270.86 GPa, respectively. By using NVT system synthesis simulation, when the temperature T≤1023 K, the temperature fluctuation oscillation converges, and when the temperature T>1023 K, the temperature instantaneously surges at a certain time point without convergence, and it can be concluded that the limit use temperature of CrN coating is 1023 K. CrN hard coatings modified by atomic layer deposition have excellent interfacial compatibility, high bonding strength, low interfacial energy and stable structure and properties. |
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