Molecular dynamics simulation of impact of palladium clusters on the zirconium substrate

详细信息    查看全文

• 作者：Kun Wang ; Juanfang Liu ; Qinghua Chen ; Wanmin Sun…
• 关键词：molecular dynamics simulation ; compression ratio ; flattening ratio ; local surface temperature ; local shear stress
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：90
• 期：2
• 页码：383-389
• 全文大小：1,161 KB
• 参考文献：1.M. Abdollahi, J. Yu, P. K. Liu, et al., J. Membr. Sci. 390, 32 (2012).CrossRef
  2.S. Yun and S. T. Oyama, J. Membr. Sci. 375, 28 (2011).CrossRef
  3.T. Mitsui, M. K. Rose, E. Fomin, et al., Nature 422 (6933), 705 (2003).CrossRef
  4.D. Teschner, Z. Révay, J. Borsodi, et al., Angew.Chem. Int. Ed. 47, 9274 (2008).CrossRef
  5.P. Quicker, V. Höllein, and R. Dittmeyer, Catal. Today 56, 21 (2000).CrossRef
  6.P. Kamakoti, B. D. Morreale, M. V. Ciocco, et al., Science 307 (5709), 569 (2005).CrossRef
  7.D. J. Edlund and J. McCarthy, J. Membr. Sci. 107, 147 (1995).CrossRef
  8.S. Adhikari and S. Fernando, Ind. Eng. Chem. Res. 45, 875 (2006).CrossRef
  9.S. Uemiya, Top. Catal. 29, 79 (2004).CrossRef
  10.S. Yan, H. Maeda, K. Kusakabe, et al., Ind. Eng. Chem. Res. 33, 616 (1994).CrossRef
  11.V. Jayaraman, Y. S. Lin, M. Pakala, et al., J. Membr. Sci. 99, 89 (1995).CrossRef
  12.J. P. Collins and J. D. Way, Ind. Eng. Chem. Res. 32, 3006 (1993).CrossRef
  13.G. Vandoni, C. Félix, and C. Massobrio, Chem. Phys. Lett. 229, 51 (1994).CrossRef
  14.C. Massobrio and B. Nacer, Z. Phys. D: At., Mol. Clust. 40, 526 (1997).CrossRef
  15.Q. Hou, M. Hou, L. Bardotti, et al., Phys. Rev. B 62, 2825 (2000).CrossRef
  16.L. Bardotti, B. Prével, P. Mélinon, et al., Phys. Rev. B 62, 2835 (2000).CrossRef
  17.G. Vandoni, C. Félix, and C. Massobrio, Phys. Rev. B 54, 1553 (1996).CrossRef
  18.X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B 69, 144113 (2004).CrossRef
  19.G. Betz and W. Husinsky, Nucl. Instrum. Methods Phys. Res., Sect. B 122, 311 (1997).CrossRef
  
• 作者单位：Kun Wang (1) (2)
  Juanfang Liu (1) (2)
  Qinghua Chen (1) (2)
  Wanmin Sun (1) (2)
  Anye Ni (1) (2)
  Chuang Zhang (1) (2)
  
  1. College of Power Engineering, Chongqing University, Chongqing, 400044, China
  2. Key Laboratory of Low-grade Energy Utilization Technologies and Systems (Chongqing University), Ministry of Education of PRC, Chongqing, 400044, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

Impact of palladium clusters with different sizes on a zirconium surface at various incident velocities was investigated by molecular dynamics simulation at the room temperature. The impact process was characterized by impacting of the cluster on the surface, intermixing and relaxation of the cluster and substrate atoms. Furthermore, the deformation compression ratio, flattening ratio and embedding depth of the palladium clusters were examined. Additionally, one region of the substrate surface impacting by the cluster was defined to study the evolution of the local surface temperature and stress with time during the impact process. It is found that the penetrating atoms of palladium clusters almost diffuse from the central area to the edge with increasing the collision velocity due to the ultrahigh hardness of the zirconium substrate. Compared to the lower incident velocity, the cluster with a higher incident velocity could generate much stronger shear stress. When the impact velocity reached up to 1100 m/s, the local temperatures was not high enough to melt the zirconium substrate. The local shear stress and heating promoted the combination between the cluster and substrate, but the local melting of the substrate does not emerge. Keywords molecular dynamics simulation compression ratio flattening ratio local surface temperature local shear stress