蒋钊,高恒蛟,周晖,肖更竭,成功,汪科良.原子层沉积技术改性CrN硬质涂层性能的第一性原理研究[J].表面技术,2021,50(11):202-207.
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].Surface Technology,2021,50(11):202-207 |
| 原子层沉积技术改性CrN硬质涂层性能的第一性原理研究 |
| First-principles Calculations on the Performance of the Atom Layer Deposition Modified CrN Hard Coatings |
| 投稿时间：2020-12-22 修订日期：2021-05-08 |
| DOI：10.16490/j.cnki.issn.1001-3660.2021.11.020 |
| 中文关键词: 第一性原理 原子层沉积 CrN 界面性能 性能仿真 |
| 英文关键词:first-principles atomic layer deposition CrN interface property performance simulation |
| 基金项目: |
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| Author | Institution |
| JIANG Zhao | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
| GAO Heng-jiao | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
| ZHOU Hui | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
| XIAO Geng-jie | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
| CHENG Gong | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
| WANG Ke-liang | Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Space Technology Institute of Physics, Lanzhou 730000, China |
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| 中文摘要: |
| 目的 基于密度泛函理论的第一性原理，对原子层改性氮化铬(CrN)涂层的关键性能进行仿真计算，以充分了解涂层微观组织结构演变和微观界面结构本质，为后续原子层沉积CrN工艺研究提供理论指导。方法 通过建立CrN(011)-CrN(011)复合体系模型，分析计算了涂层的界面性能、弹性性能及热力学性能。结果 模型结构经过优化后，各原子层间间距均发生不同程度的减小，且各层间距趋于一致。态密度分析表明:其优良的结构稳定性主要来自6.4~4.8 eV范围内Cr原子3d轨道和N原子2p轨道间的相互作用;基于应力应变的弹性常数满足波恩准则判定依据，力学性能稳定，计算结果为硬度30.29 GPa，体积模量409.83 GPa，剪切模量270.86 GPa。采用NVT系综模拟，当温度T≤1023 K时，温度波动振荡收敛;当温度T＞1023 K时，温度在某个时间点瞬时激增而不收敛，可以得出CrN涂层的极限使用温度为1023 K。结论 原子层沉积改性的CrN硬质涂层具有优良的界面相容性，成键强度高，界面能低，结构性能稳定。 |
| 英文摘要: |
| 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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