热辅助存储磁盘硅掺杂非晶碳薄膜氧化的ReaxFF反应力场分子动力学模拟

引用本文: 刘青康, 宋文平, 黄其涛, 张广玉, 侯珍秀. 热辅助存储磁盘硅掺杂非晶碳薄膜氧化的ReaxFF反应力场分子动力学模拟[J]. 物理化学学报, 2017, 33(12): 2472-2479. doi: 10.3866/PKU.WHXB201706222 shu

Citation: LIU Qing-Kang, SONG Wen-Ping, HUANG Qi-Tao, ZHANG Guang-Yu, HOU Zhen-Xiu. ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording[J]. Acta Physico-Chimica Sinica, 2017, 33(12): 2472-2479. doi: 10.3866/PKU.WHXB201706222 shu

热辅助存储磁盘硅掺杂非晶碳薄膜氧化的ReaxFF反应力场分子动力学模拟

哈尔滨工业大学机电工程学院, 哈尔滨 150001
基金项目:
国家自然科学基金（51405103）、中国博士后科学基金（2014M551230，2015T80335）资助项目

摘要: 热辅助磁存储技术是一种提高磁盘存储面密度到1 Tb·in⁻²的方法，在数据写入过程中的激光局部加热会使磁盘非晶碳薄膜氧化。本文采用ReaxFF反应力场分子动力学方法，建立硅掺杂非晶碳（a-C：Si）薄膜在激光诱导氧化的模型，从原子尺度分析a-C：Si薄膜的结构变化、氧化过程，确定了氧化机理以及激光加热次数对氧化的影响规律。a-C：Si薄膜的氧化发生在加热阶段和初始降温阶段，在加热过程中a-C：Si薄膜的体积扩张和降温过程中原子应变引起碳原子团簇，均使薄膜中sp²碳含量增加。随着加热次数的增加，表面未饱和原子数量减少和氧原子低扩散率使薄膜氧化速率逐渐降低。此外，非晶薄膜的表面缺陷使分子氧成为氧化剂，表面原子剪切应变使Si-O-O-Si链中O-O键断裂，重构氧化表面，进而促进a-C：Si薄膜的氧化。

关键词:

English

ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording

School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China
Received Date: 03 May 2017
Revised Date: 09 June 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (51405103), China Post-doctoral Science Foundation (2014M551230, 2015T80335)

Abstract: Heat-assisted magnetic recording (HAMR) is one of the promising ways to extend the magnetic recording area density to 1 Tb·in^-2 in hard disk drives (HDDs).High temperature induced by laser heating can cause carbon overcoat (COC) oxidation.Reactive molecular dynamics (MD) simulations are performed to investigate the oxidation process of silicon-doped amorphous carbon (a-C:Si) films for HAMR application.The atomic details of the structure evolution and oxidation process are investigated,and,the oxidation mechanism of the a-C:Si film is clarified.The effect of the duration of laser irradiation on the oxidation of the a-C:Si film is investigated.The oxidation occurs during heating and the beginning of cooling process.Both volume expansion during heating process and cluster of carbon atoms during cooling process increase the rate of sp² carbon.Because of the decrease in the amount of unsaturated silicon atoms and low diffusion coefficient of atomic oxygen,the oxidation rate of the a-C:Si film decreases with laser irradiation cycles.The molecular oxygen is the oxidant due to surface defect of a-C:Si film.The atomic strains break the O-O bonds in Si-O-O-Si linkages and rearrange the surface oxide layers,and process the oxidation of the a-C:Si film.

Key words:

1. [1]
  (1) Kryder, M. H.; Gage, E. C.; Mcdaniel, T. W.; Challener, W. A.; Rottmayer, R. E.; Ju, G. P.; Hsia, Y. T.; Erden, M. F. P. IEEE 2008, 96 (11), 1810. doi: 10.1109/JPROC.2008.2004315
2. [2]
  (2) Weller, D.; Moser, A. IEEE Trans. Magn. 1999, 35 (6), 4423. doi: 10.1109/20.809134
3. [3]
  (3) Ma, Y. S.; Chen, X. Y.; Liu, B. Tribol. Lett. 2012, 48 (3), 337. doi: 10.1007/s11249-012-0032-7
4. [4]
  (4) Pathem, B. K.; Guo, X. C.; Rose, F.; Marchon, B. IEEE Trans. Magn. 2013, 49 (7), 3721. doi: 10.1109/TMAG.2012.2236645
5. [5]
  (5) Liu, Q. K.; Li, L. Q.; Zhang, H. T.; Huang, Q. T.; Zhang, G. Y.; Hou, Z. X. IEEE Trans. Magn. 2017, 53 (3), 3301007. doi: 10.1109/TMAG.2016.2626344
6. [6]
  (6) Jones, P. M.; Ahner, J.; Platt, C. L.; Tang, H.; Hohlfeld, J. IEEE Trans. Magn. 2014, 50 (3), 144. doi: 10.1109/TMAG.2013.2285599
7. [7]
  (7) Wang, N.; Komvopoulos, K. IEEE Trans. Magn. 2011, 47 (9), 2277. doi: 10.1109/TMAG.2011.2139221
8. [8]
  (8) Ma, Y. S.; Ji, R.; Man, Y. J.; Shakerzadeh, M.; Zheng, R. Y.; Seet, H. L.; Hu, J. F. IEEE Trans. Magn. 2016, 52 (2), 3300606. doi: 10.1109/TMAG.2015.2494857
9. [9]
  (9) Wu, W. J.; Hon, M. H. Surf. Coat. Technol. 1999, 111 (2–3), 134. doi: 10.1016/S0257-8972(98)00719-1
10. [10]
  (10) Khriachtchev, L.; Vainonen-Ahlgren, E.; Sajavaara, T.; Ahlgren, T.; Keinonen, J. J. Appl. Phys. 2000, 88 (4), 2118. doi: 10.1063/1.1305831
11. [11]
  (11) Er, K. H.; So, M. G. J. Ceram. Process. Res. 2013, 14 (1), 134.
12. [12]
  (12) Hatada, R.; Baba, K.; Flege, S.; Ensinger, W. Surf. Coat. Technol. 2016, 305, 93. doi: 10.1016/j.surfcoat.2016.08.011
13. [13]
  (13) Kim, J. W.; Hong, B. X.; Lim, D. C.; Lee, D. B. Surf. Coat. Technol. 2005, 193 (1), 288. doi: 10.1016/j.surfcoat.2004.08.168
14. [14]
  (14) Newsome, D. A.; Sengupta, D.; Foroutan, H.; Russo, M. F.; van Duin, A. C. T. J. Phys. Chem. C 2012, 116 (30), 16111. doi: 10.1021/jp306391p
15. [15]
  (15) Newsome, D. A.; Sengupta, D.; van Duin, A. C. J. Phys. Chem. C 2013, 117 (10), 5014. doi: 10.1021/jp307680t
16. [16]
  (16) Sun, Y.; Liu, Y. J.; Xu, F. Chin. Phys. B 2015, 24 (9), 096203. doi: 10.1088/1674-1056/24/9/096203
17. [17]
  (17) Shen, X.; Tuttle, B. R.; Pantelides, S. T. J. Appl. Phys. 2013, 114, 033522. doi: 10.1063/1.4815962
18. [18]
  (18) van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105 (41), 9396. doi: 10.1021/jp004368u
19. [19]
  (19) Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A. J. Phys. Chem. A 2008, 112 (5), 1040. doi: 10.1021/jp709896w
20. [20]
  (20) van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q. S.; Xu, X.; Goddard, W. A. J. Phys. Chem. A 2003, 107 (19), 3803. doi: 10.1021/jp0276303
21. [21]
  (21) Liu, X. L.; Li, X. X.; Han, S.; Qiao, X. J.; Zhong, B. J.; Guo, L. Acta Phys. -Chim. Sin. 2016, 32 (6), 1424. [刘晓龙, 李晓霞, 韩嵩, 乔显杰, 钟北京, 郭力. 物理化学学报, 2016, 32 (6), 1424.] doi: 10.3866/PKU.WHXB201603233
22. [22]
  (22) Diao, Z. J.; Zhao, Y. M.; Chen, B.; Duan, C. L. Acta Chim. Sin. 2012, 70, 2037. [刁智俊, 赵跃民, 陈博, 段晨龙. 化学学报, 2012, 70, 2037.] doi: 10.6023/A12070451
23. [23]
  (23) Wang, Z. M.; Zheng, M.; Xie, Y. B.; Li, X. X.; Zeng, M.; Cao, H. B.; Guo, L. Acta Phys. -Chim. Sin. 2017, 33 (7), 1399. [王子民, 郑默, 谢勇冰, 李晓霞, 曾鸣, 曹宏斌, 郭力. 物理化学学报, 2017, 33 (7), 1399.] doi: 10.3866/PKU.WHXB201704132
24. [24]
  (24) Yang, Z.; He, Y. Acta Phys. -Chim. Sin. 2016, 32 (4), 921. [杨镇, 何远航. 物理化学学报, 2016, 32 (4), 921.] doi: 10.3866/PKU.WHXB201512251
25. [25]
  (25) Li, L. Q.; Xu, M.; Song, W. P.; Ovcharenko, A.; Zhang, G. Y.; Jia, D. Appl. Surf. Sci. 2013, 286, 287. doi: 10.1016/j.apsusc.2013.09.073
26. [26]
  (26) Stukowski, A. Model. Simul. Mater. Sci. Eng. 2010, 18, 1. doi: 10.1088/0965-0393/18/1/015012
27. [27]
  (27) Bai, L. C.; Srikanth, N.; Wu, H.; Liu, Y.; Liu, B.; Zhou, K. J. Non-Cryst. Solids 2016, 443, 8. doi: 10.1016/j.jnoncrysol.2016.03.025
28. [28]
  (28) Namilae, S.; Radhakrishnan, B.; Sarma, G. Compos. Sci. Technol. 2007, 67, 1302. doi: 10.1016/j.compscitech.2006.10.002
29. [29]
  (29) Shimizu, F.; Ogata, S.; Li, J. Mater. Trans. 2007, 48 (11), 2923. doi: 10.2320/matertrans.MJ200769
30. [30]
  (30) Tang, C.; Wong, C. H. Intermetallics 2016, 70, 61. doi: 10.1016/j.intermet.2015.12.010
31. [31]
  (31) Kageshima, H.; Shiraishi, K. Phys. Rev. Lett. 1998, 81 (26), 5936. doi: 10.1103/PhysRevLett.81.5936
32. [32]
  (32) Kelires, P. C. Phys. Rev. B 2000, 62 (23), 15686. doi: 10.1103/PhysRevB.62.15686
33. [33]
  (33) Li, Y. Y.; Xiao, W.; Li, H. L. J. Nucl. Mater. 2016, 480, 75. doi: 10.1016/j.jnucmat.2016.08.004
34. [34]
  (34) Pamungkas, M. A.; Joe, M.; Kim, B. H.; Lee, K. R. J. Appl. Phys. 2011, 110, 053513. doi: 10.1063/1.3632968
35. [35]
  (35) Kao, D. B.; Mcvittie, J. P.; Nix, W. D.; Saraswat, C. K. IEEE Trans. Electron Devices 1988, 35 (1), 25. doi: 10.1109/16.2412
36. [36]
  (36) Liu, H. I.; Biegelsen, D. K.; Johnson, N. M.; Ponce, F. A.; Pease, R. F. W. J. Vac. Sci. Technol. B 1993, 11 (6), 2532. doi: 10.1116/1.586661
37. [37]
  (37) Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A. C. T.; Neytsa, E. C. Nanoscale 2013, 5, 719. doi: 10.1039/C2NR32387G

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沈阳化工大学材料科学与工程学院沈阳 110142

热辅助存储磁盘硅掺杂非晶碳薄膜氧化的ReaxFF反应力场分子动力学模拟

English

ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

热辅助存储磁盘硅掺杂非晶碳薄膜氧化的ReaxFF反应力场分子动力学模拟

English

ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

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