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Molecular dynamics simulation of nanoparticles melting, solidification and sintering/coalescence

Wang, Ningyu
http://rave.ohiolink.edu/etdc/view?acc_num=osu1382033919

Abstract Details

2006, Master of Science, Ohio State University, Industrial and Systems Engineering.
Molecular Dynamics (MD) models have been developed and applied to study the melting/solidification process of a single free Au nanoparticle and the sintering/coalescence process of two free Au nanoparticles. A remarkable reduction of melting temperature is found for nanoparticles smaller than 5nm and is supported by analytical models of melting and solidification. The bond- orientational order parameters (BOP) analysis is applied to characterize the solid/liquid phase transition. Due to surface reduction and subsequent surface energy release, the coalescence of free nanoparticles is accompanied by temperature increase. It is shown that the initial neck growth process of two coalescing 456-atom nanoparticles beginning from the liquid state (1200K) can be well described by the viscous flow model. For two particles with the initial temperature 800K (right below the single particle melting temperature), the initial neck growth is controlled by the viscous flow at first, but then by the grain boundary diffusion. At the lower initial temperature (300K-700K), the coalescence finishes very fast and ends up with a non-spherical oval shape. The initial neck region is found to be liquid-like.
Stan I. Rokhlin (Advisor)
144 p.
Nanotechnology

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Citations

  • Wang, N. (2006). Molecular dynamics simulation of nanoparticles melting, solidification and sintering/coalescence [Master's thesis, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1382033919

    APA Style (7th edition)

  • Wang, Ningyu. Molecular dynamics simulation of nanoparticles melting, solidification and sintering/coalescence. 2006. Ohio State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1382033919.

    MLA Style (8th edition)

  • Wang, Ningyu. "Molecular dynamics simulation of nanoparticles melting, solidification and sintering/coalescence." Master's thesis, Ohio State University, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=osu1382033919

    Chicago Manual of Style (17th edition)

osu1382033919
262
© 2006, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.