Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1996840
Title: Investigation of metal diffusion into polymers by ab initio molecular dynamics
Authors: Dai, L. 
Yang, S.-W.
Chen, X.-T.
Wu, P.
Tan, V.B.C. 
Issue Date: 18-Jul-2005
Source: Dai, L., Yang, S.-W., Chen, X.-T., Wu, P., Tan, V.B.C. (2005-07-18). Investigation of metal diffusion into polymers by ab initio molecular dynamics. Applied Physics Letters 87 (3) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1996840
Abstract: Ab initio molecular dynamics simulations were performed to study the motion of single metal atoms and atom clusters of Cu and Ta in SiLK-like polymers to gain an insight into their diffusion mechanisms and characteristics. The analysis suggests that Cu atom motions are largely affected by jumps between cavities inside the polymer and that Ta is more sluggish than Cu not only because of its larger mass but also because of stronger affinity to the polymers. It was also found that crosslinking within polymers of the same density does not significantly affect the motions of the metal atoms or clusters. © 2005 American Institute of Physics.
Source Title: Applied Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/60606
ISSN: 00036951
DOI: 10.1063/1.1996840
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