Affiliation:
1. Department of Mechanical Engineering Özyeğin University Istanbul Turkey
2. Department of Natural and Mathematical Sciences Özyeğin University Istanbul Turkey
Abstract
SummaryThermally activated atomic vibrations significantly decrease the x‐ray diffraction intensities of nanocrystalline powders. Hence their quantification is critical for accurate structural characterization of small nanocrystals by x‐ray diffraction. In this study, atomic vibrations in the form of mean square displacements (MSDs) in 5, 10, 15, 20, and 30 nm diameter spherical gold nanocrystals were computed by molecular dynamics (MD) simulations at room temperature and below. A strong size and temperature dependency of MSD was observed from spherical gold nanocrystals. Moreover, these displacements increased radially from the center of the nanocrystals and reached a maximum at the surface layers due to the presence of undercoordinated surface atoms and their relatively unrestricted motions. High temperature simulations were performed to investigate the evolution of structural stability of nanoparticles with increasing temperature. Surface melting was observed before complete melting of nanocrystals. Results of this work will be useful to understand the effect of nanocrystal size on the amplitude of thermally activated atomic vibrations and their quantification in measured intensities by x‐ray diffraction experiments.
Subject
Computational Theory and Mathematics,Computer Networks and Communications,Computer Science Applications,Theoretical Computer Science,Software
Cited by
2 articles.
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