MD simulation of atomic structure of nanocrystals

Marcin Wojdyr ,  Bogdan F. Palosz 

Polish Academy of Sciences, Institute of High Pressure Physics (UNIPRESS), Sokolowska 29/37, Warszawa 01-142, Poland

Abstract

Molecular dynamics method with empirical interatomic potentials is used to simulate the structure of ZnS nanoparticles. The difference in crystal lattice structure, strains and internal pressure in the grain interior and in the surface shell is analyzed as a function of the grain size up to 2r=5 nm. MD predictions of x-ray diffraction are compared with experimental results.

 

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Presentation: poster at E-MRS Fall Meeting 2005, Symposium I, by Marcin Wojdyr
See On-line Journal of E-MRS Fall Meeting 2005

Submitted: 2005-05-06 12:26
Revised:   2009-06-07 00:44