Acta Metall Sin  2011, Vol. 47 Issue (8): 1080-1085    DOI: 10.3724/SP.J.1037.2010.00644

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MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL CHANGES IN Ti FILMS COVERING OVER THE TiAl ALLOY SUBSTRATE DURING HEATING

ZHANG Lin, LI Wei, LIU Yongli, SUN Benzhe, WANG Jiaqing

Institute of Materials Physics and Chemistry, College of Science, Northeastern University , Shenyang 110819

ZHANG Lin LI Wei LIU Yongli SUN Benzhe WANG Jiaqing. MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL CHANGES IN Ti FILMS COVERING OVER THE TiAl ALLOY SUBSTRATE DURING HEATING. Acta Metall Sin, 2011, 47(8): 1080-1085.

Abstract References Related Articles Recommended Metrics Download:  PDF(1026KB)  Export:  BibTeX | EndNote (RIS)       Abstract  Structural changes in Ti films covering over Ti or Al atomic layer on the TiAl substrate during heating were investigated by molecular dynamics simulations within the framework of embedded atom method (EAM). On the basis of analyses of bond–pair types, mean square displacements, atomic density functions, and atom packing in different shells, it is shown that the structural changes in the Ti film could involve several stages owing to atomic position interchanging. In addition, the Ti or Al layers play an important role in the structural changes in Ti films. Key words:  TiAl alloy      film      molecular dynamics      simulation      interface      Received:  01 December 2010      ZTFLH:  TB115   Fund:  Supported by National Basic Research Program of China (No.2011CB606403) and the Fundamental Research Funds for the Central University (No.N90405001) Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors LIN -zhang LI Wei LIU Yong-Li XUN Ben-Zhe YU Jia-Qiang URL:  https://www.ams.org.cn/EN/10.3724/SP.J.1037.2010.00644     OR     https://www.ams.org.cn/EN/Y2011/V47/I8/1080 [1] Peng C Q, Huang B Y, He Y H. Powder Metall Technol, 2001; 19: 297 (彭超群, 黄伯云, 贺跃辉. 粉末冶金技术, 2001; 19: 297) [2] Liu W S, Huang B Y, Zhou K C, Gu S Q. Mater Rev, 2000; 14: 19 (刘文胜, 黄伯云, 周科朝, 顾松青. 材料导报, 2000; 14: 19) [3] Ma L, Sun Y, He X D. J Aero Mater, 2008; 28: 5 (马李, 孙跃, 赫晓东. 航空材料学报, 2008; 28: 5) [4] Duarte L I, Ramos A S, Vieira M F, Viana, F, Vieira M T, Kocak M. 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