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Kim, Sung Youb
Computational Advanced Nanomechanics (CAN) Lab
Research Interests
  • Computational Mechanics
  • Nanomechanics
  • Molecular Dynamics
  • FEM

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Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces

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Title
Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces
Author
Kim, Sung YoubLee, In-HoJun, Sukky
Issue Date
2007-12
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.76, no.24, pp.245407
Abstract
Numerical calculation of minimum-energy paths and activation energy barriers for various atomic diffusion processes on fcc metal surfaces are presented. The computational method employed is the action-derived molecular dynamics that searches the approximate Newtonian trajectory on potential-energy surfaces. The minimization of a modified action, which facilitates the conservation of total energy and the control of kinetic energy, enables us to find efficiently the minimum-energy paths of complex microscopic processes. Diverse diffusion mechanisms on flat fcc substrates are investigated in this first part of the series. More complicated systems including surface steps are simulated in paper II.
URI
https://scholarworks.unist.ac.kr/handle/201301/7377
URL
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.245407
DOI
10.1103/PhysRevB.76.245407
ISSN
2469-9950
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