|
|
基于分子动力学的纤锌矿AlN位移阈能与初级碰撞损伤模拟研究
|
Abstract:
位移阈能是表征材料初始辐照损伤能力的重要参数。本文采用分子动力学方法研究了纤锌矿AlN中Al和N原子的方向相关位移阈能及初级碰撞级联损伤行为。位移阈能计算在10 × 10 × 6超胞中进行，选取[0001]、[
]和[
]四个典型晶向；单级联碰撞模拟采用20 × 20 × 12超胞，考察Al-PKA和N-PKA沿[0001]和[
]晶向、在100、500和1000 eV条件下的损伤演化。通过初末态构型比较和晶格位点匹配方法，对空位、间隙及反位缺陷进行了识别与统计。结果表明：Al和N原子的位移阈能均具有明显各向异性，其中Al原子沿[0001]、[
]、[
]和[
]晶向的位移阈能分别为44、14、10和9 eV，N原子分别为30、9、7和9 eV，表明N子晶格更易发生稳定离位；残余缺陷总数随PKA能量升高显著增加，并伴随反位缺陷形成；与[0001]晶向相比，[
]晶向表现出更强的损伤空间展宽和更高的残余缺陷保留倾向。本文结果可为AlN辐照损伤模型参数选取及抗辐照器件设计提供原子尺度依据。
Threshold displacement energy is a key parameter for characterizing the onset of radiation damage in materials. In this work, molecular dynamics simulations were performed to investigate the direction-dependent threshold displacement energies of Al and N atoms and the primary collision cascade damage behavior in wurtzite AlN. The threshold displacement energy calculations were carried out in a 10 × 10 × 6 supercell along four representative crystallographic directions, namely, [0001], [
| [1] | Kozlovskiy, A.L., Shlimas, D.I., Kenzhina, I.E., Borgekov, D.B. and Zdorovets, M.V. (2020) Dynamics of Radiation Damage in AlN Ceramics under High-Dose Irradiation, Typical for the Processes of Swelling and Hydrogenation. Crystals, 10, Article No. 546. https://doi.org/10.3390/cryst10060546 |
| [2] | Lynes, D.D., Young, J., Lang, E. and Chandrahalim, H. (2023) Impact of Silicon Ion Irradiation on Aluminum Nitride‐Transduced Microelectromechanical Resonators. Advanced Materials Interfaces, 10, Article ID: 2300240. https://doi.org/10.1002/admi.202300240 |
| [3] | Anderson, S., Khafizov, M. and Chernatynskiy, A. (2024) Threshold Displacement Energies and Primary Radiation Damage in AlN from Molecular Dynamics Simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 547, Article ID: 165228. https://doi.org/10.1016/j.nimb.2023.165228 |
| [4] | Hauck, A.S., Jin, M. and Tuttle, B.R. (2024) Atomic Displacement Threshold Energies and Defect Generation in GaN, AlN, and AlGaN: A High-Throughput Molecular Dynamics Investigation. Applied Physics Letters, 124, Article ID: 152107. https://doi.org/10.1063/5.0190371 |
| [5] | Kempner, M., Sestito, J.M., Wang, Y. and Zarkadoula, E. (2023) Molecular Dynamics Simulations of Cascade Events in AlN. Results in Materials, 17, Article ID: 100383. https://doi.org/10.1016/j.rinma.2023.100383 |
| [6] | Osetsky, Y., Du, M.H., Samolyuk, G., Zinkle, S.J. and Zarkadoula, E. (2022) Native and Radiation Induced Point Defects in AlN and Sc-Doped AlN. Physical Review Materials, 6, Article ID: 094603. https://doi.org/10.1103/physrevmaterials.6.094603 |
| [7] | Jin, M., Reza, F., Hauck, A., Mahfuz, M., Wang, X., Chu, R., et al. (2025) Examining Composition-Dependent Radiation Response in AlGaN Alloys. Acta Materialia, 289, Article ID: 120891. https://doi.org/10.1016/j.actamat.2025.120891 |
| [8] | Liu, Y., Xiong, Z. and Ouyang, X. (2023) Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles. Materials, 16, Article No. 4224. https://doi.org/10.3390/ma16124224 |
| [9] | Tungare, M., Shi, Y., Tripathi, N., Suvarna, P. and Shahedipour‐Sandvik, F. (2011) A Tersoff‐Based Interatomic Potential for Wurtzite AlN. Physica Status Solidi (a), 208, 1569-1572. https://doi.org/10.1002/pssa.201001086 |
| [10] | Ziegler, J.F., Biersack, J.P. and Littmark, U. (1985) The Stopping and Range of Ions in Solids. Pergamon Press. |
| [11] | Gergs, T., Mussenbrock, T. and Trieschmann, J. (2023) Charge-Optimized Many-Body Interaction Potential for AlN Revisited to Explore Plasma-Surface Interactions. Scientific Reports, 13, Article No. 5287. https://doi.org/10.1038/s41598-023-31862-8 |
| [12] | Hussein, S.A. (2024) Characterization of Damage in Aluminum Nitride under Helium Ion Irradiation. Master’s Thesis, An-Najah National University. |
