Simulation of Nanofilm Material Growth: a Comparison and Application ofMonte Carlo and Molecular Dynamics
YANG Ta1, MA Xiaobo2,*, HOU Junyi2, WANG Ning3, HE Lijun1
1 Key Laboratory of Photovoltaic, School of Materials and New Energy, Ningxia University, Yinchuan 750021, China 2 State Key Laboratory of Rare Metal Special Materials, China Nonferrous Metal (Ningxia) Oriental Group Co., Ltd., Shizuishan 753000, Ningxia, China 3 Department of Basic Courses, Wuhan Donghu College, Wuhan 430212, China
Abstract: Thin film materials represent a critical area of research within materials science. The rapid advancement of nanotechnology has led to a substantial reduction in its characteristic dimensions from tens of micrometers to just a few nanometers or even less. Due to the nanoscale effect, the thin film exhibits noveloptical, electrical, and magnetic properties, thereby attracting significant scientific interest. However, the conti-nued miniaturization of thin films presents considerable challenges in elucidating growth mechanisms and controlling their performance, primarily due to the inherent limitations of current characterization techniques. To overcome these challenges, computational methods have emerged as powerful tools for investigating thin film growth. This review provides a comprehensive overview of the application of Monte Carlo (MC) and molecular dynamics (MD) simulations, highlighting the respective strengths of each method in modeling atomic aggregation, surface morphology evolution, and structural formation mechanisms. MC simulations offer strong statistical capabilities for modeling large-scale systems and are particularly effective in capturing stochastic atomic aggregation behavior. In contrast, MD simulations provide detailed insight into atomic-scale dynamics over short time scales, enabling accurate representation of atomic trajectories and interatomic interactions. The integration of MC and MD approaches facilitates a multi-scale, multi-dimensional understanding of the complex processes in thin film growth. This combined computational framework not only enhances the fundamental understanding of thin film formation but also offers valuable theoretical and practical guidance for the rational design and fabrication of nanostructured materials.
杨塔, 马晓波, 侯君祎, 王宁, 何立军. 纳米薄膜材料的生长模拟:蒙特卡罗与分子动力学的比较与应用[J]. 材料导报, 2026, 40(9): 25020093-11.
YANG Ta, MA Xiaobo, HOU Junyi, WANG Ning, HE Lijun. Simulation of Nanofilm Material Growth: a Comparison and Application ofMonte Carlo and Molecular Dynamics. Materials Reports, 2026, 40(9): 25020093-11.
1 Wang J W, Huang Y, Zheng C F, et al.Journal of Synthetic Crystals, 2023, 52(3), 476(in Chinese). 王佳文, 黄勇, 郑超凡, 等.人工晶体学报, 2023, 52(3), 476. 2 Ren Y J, Ma X G, Zhang F, et al.Journal of Synthetic Crystals, 2023, 52(4), 688 (in Chinese). 任怡静, 马新国, 张锋, 等.人工晶体学报, 2023, 52(4), 688. 3 Yang T, Chen C M, Huang Y J, et al.Journal of Synthetic Crystals, 2024, 53(7), 1150(in Chinese). 杨涛, 陈彩明, 黄瑜佳, 等.人工晶体学报, 2024, 53(7), 1150. 4 Wang Z Z, Tian Q L, Liao L.Electronic Components and Materials, 2023, 42(3), 281(in Chinese). 王中正, 田乾磊, 廖蕾.电子元件与材料, 2023, 42(3), 281. 5 Doghmane N E A, Mendil D, Touam T, et al.Thin Solid Films, 2024, 803, 140482. 6 Zhang Z D.Acta Physica Sinica, 2015, 64(6), 5 (in Chinese). 张志东.物理学报, 2015, 64(6), 5. 7 Xue K L.Study on stress release and high-frequency magnetic stability of flexible ribbon-like wrinkled films.Master’s Thesis, East China Normal University, China, 2023 (in Chinese). 薛珂磊.柔性条带状褶皱薄膜的应力释放与高频磁性稳定性研究.硕士学位论文, 华东师范大学, 2023. 8 Martinez-Martinez D, Herdes C, Vega L F.Surface and Coatings Technology, 2018, 343, 38. 9 Durst O, Ellermeier J, Berger C.Surface and Coatings Technology, 2008, 203(5), 848. 10 Yang Q, He S, Huang R, et al.Diamond and Related Materials, 2021, 111, 108184. 11 Shmeleva A, Ladynin A I, Talanova Y V, et al.In, Proc.of the 2018 IEEE Conf.of russian young researchers in electrical and electronic engineering (ElConRus).Moscow, Russia, IEEE, 2018, pp.1134 12 Yin K L.Several basic applications and theories of molecular dynamics simulation.Master’s Thesis, Zhejiang University, China, 2006 (in Chinese). 殷开梁.分子动力学模拟的若干基础应用和理论.硕士学位论文.浙江大学, 2006. 13 Wang X Q.Thin film growth and simulation research based on magnetron sputtering technology.Master’s Thesis, Tianjin University of Technology, China, 2021 (in Chinese). 王晓倩.基于磁控溅射技术的薄膜生长及模拟研究.硕士学位论文, 天津工业大学, 2021. 14 Mao W.Numerical simulation and experimental verification of thin film growth.Master’s Thesis, Dalian University of Technology, China, 2012 (in Chinese). 毛文.薄膜生长的数值模拟及实验验证.硕士学位论文, 大连理工大学, 2012. 15 Liang R H.Orientation control and mechanism study of Van der Waals epitaxial perovskite thin films.Ph.D.Thesis, Nanchang University, China, 2023 (in Chinese). 梁任宏.范德华外延钙钛矿薄膜的取向控制及其机理研究.博士学位论文, 南昌大学, 2023. 16 Rong H B.Monte Carlo simulation study of early-stage thin film growth.Master’s Thesis, Dalian University of Technology, China, 2010 (in Chinese). 荣海波.薄膜生长初期的蒙特卡罗模拟研究.硕士学位论文, 大连理工大学, 2010. 17 Zhang Z, Lagally M G.Science, 1997, 276 (5311), 377. 18 Wang E G.Progress in Physics, 2003(1), 1 (in Chinese). 王恩哥.物理学进展, 2003(1), 1. 19 Wu X T.Research on composite processing methods for typical components based on magnetron sputtering technology.Master’s Thesis, Nanjing University of Science and Technology, China, 2011 (in Chinese). 吴笑天.基于磁控溅射技术的典型零件复合加工方法研究.硕士学位论文, 南京理工大学, 2011. 20 Shan B, Chen Z Z, eds.Computational materials science, from algorithm principles to code implementation, Huazhong University of Science and Technology Press, China, 2023, pp.460 (in Chinese). 单斌, 陈征征, 编.计算材料学, 从算法原理到代码实现, 华中科技大学出版社, 2023, pp.460. 21 Jin K X.Thin film growth technology, Science Press, China, 2023, pp.32 (in Chinese). 金克新, 薄膜生长技术, 科学出版社, 2023, pp.32. 22 Shen W H.Kinetic Monte Carlo simulation of epitaxial thin film growth.Master’s Thesis, Dalian University of Technology, China, 2013 (in Chinese). 申卫华.动力学蒙特卡罗方法模拟薄膜外延生长.硕士学位论文, 大连理工大学, 2013. 23 Lyu Y F.Computer simulation of the early stages of thin film growth.Master’s Thesis, Xidian University, China, 2006 (in Chinese). 吕跃凤.薄膜生长初期过程的计算机模拟.硕士学位论文, 西安电子科技大学, 2006. 24 Liu D.Study on the weak epitaxial growth film structure based on phenanthroimidazole luminescent materials.Ph.D.Thesis, University of Science and Technology of China, China, 2023 (in Chinese). 刘丹.基于菲并咪唑类发光材料的弱外延生长薄膜结构研究.博士学位论文, 中国科学技术大学, 2023. 25 Zhang Y P, eds.Fundamentals of surface science and thin film technology, Science Press, China, 2022, pp.53(in Chinese). 张永平编.表面科学与薄膜技术基础, 科学出版社, 2022, pp.53. 26 Hu Z S, Liu L M, Sui N, et al., eds.Chemistry of Material Surfaces and Interfaces, Chemical Industry Press, 2022, pp.57(in Chinese). 胡正水, 刘鲁梅, 隋凝等编.材料表界面化学, 化学工业出版社, 2022, pp.57. 27 Guo Q M, Qin Z H.Acta Physica Sinica, 2021, 70(2), 199 (in Chinese). 郭秦敏, 秦志辉.物理学报, 2021, 70(2), 199. 28 Dunn W L, Bahadori A A.Radiation Physics and Chemistry, 2024, 218, 111634. 29 Battaile C C.Computer Methods in Applied Mechanics and Engineering, 2008, 197 (41), 3386 30 Zhang P, Zheng X, Wu S, et al.Vacuum, 2004, 72 (4), 405. 31 Zhu Y G, Wang T L.Applied Surface Science, 2015, 324, 831. 32 Kim S, An H, Oh S, et al.Computational Materials Science, 2022, 213, 111620. 33 Chason E, Bower A F.Journal of Applied Physics, 2019, 125 (11), 115304. 34 Martinez D, Herdes C, Vega L F.Surface and Coatings Technology, 2018, 343, 38. 35 Van der Ploeg P, Berendsen H J C.The Journal of Chemical Physics, 1982, 76 (6), 3271 36 Wei C Y.Molecular dynamics dimulation of silicon and carbon based on bicrystalline potential.Master’s Thesis, South China University of Technology, China, 2021 (in Chinese). 魏崇阳.基于双晶格势的硅与碳的分子动力学模拟.硕士学位论文, 华南理工大学, 2021. 37 Wen Y H, Zhou F X, Wang C Y, et al.Advances in Mechanics, 2003(1), 65 (in Chinese). 文玉华, 周富信, 王崇愚.力学进展, 2003(1), 65. 38 Lablali M, Mes-adi H, Eddiai A, et al.Metrology and Properties, 2023, 11 (3), 035020. 39 Yang X, Wu M, Jian M, et al.Applied Surface Science, 2024, 654, 159401. 40 Li R, Wu G, Liang K, et al.Materials Science in Semiconductor Processing, 2022, 150, 106979. 41 Zhou X, Yu X, Jacobson D, et al.Applied Surface Science, 2019, 469, 537. 42 Ntioudis S, Ewen J P, Dini D, et al.Computational Materials Science, 2023, 229, 112421. 43 Namakian R, Novak B R, Zhang X, et al.Applied Surface Science, 2021, 570, 151013. 44 Che J, Yi P, Deng Y, et al.ACS Applied Materials & Interfaces, 2023, 15 (38), 45475. 45 Zhou Y, Lloyd A L, Smith R, et al.Surface Science, 2019, 679, 154. 46 Karewar S, Clavier G, Geers M G D, et al.Surface and Coatings Technology, 2024, 494, 131462.
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