There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 286 | - |
dc.citation.number | 3-4 | - |
dc.citation.startPage | 273 | - |
dc.citation.title | INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING | - |
dc.citation.volume | 5 | - |
dc.contributor.author | Kim, Sung Youb | - |
dc.contributor.author | Lee, In-Ho | - |
dc.contributor.author | Jun, Sukky | - |
dc.date.accessioned | 2023-12-22T09:15:38Z | - |
dc.date.available | 2023-12-22T09:15:38Z | - |
dc.date.created | 2014-10-16 | - |
dc.date.issued | 2007-05 | - |
dc.description.abstract | Action-derived molecular dynamics is applied to the simulation of self-diffusion processes on copper substrates. By minimizing a modified action with an energy conservation constraint, the method enables effective computations of minimum energy paths and activation energy barriers for the broad range of multiple timescale problems, including infrequent events and slow-mode systems. Single-adatom diffusions of hopping and exchange moves are first presented to demonstrate its performance. More complex diffusion mechanisms are simulated for hopping and exchange motions across a double-layer step on the Cu(111) surface, which are very difficult to explore by conventional molecular dynamics. Strain effects on diffusion energy barriers are also investigated for a Cu(001)flat surface. Finally, we propose an algorithm to incorporate a multiple length scale scheme into the current method, i.e., the combination of the action-derived molecular dynamics with the nonlocal quasicontinuum method. This hybrid scheme is expected to provide an efficient route to the simultaneous coupling of multiple length and timescales within a single algorithmic framework. | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, v.5, no.3-4, pp.273 - 286 | - |
dc.identifier.doi | 10.1615/IntJMultCompEng.v5.i3-4.90 | - |
dc.identifier.issn | 1543-1649 | - |
dc.identifier.scopusid | 2-s2.0-38049173148 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/7318 | - |
dc.identifier.url | http://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,3cf3b25417fa966d,6e371e1c1b965e4b.html | - |
dc.identifier.wosid | 000250973700009 | - |
dc.language | 영어 | - |
dc.publisher | BEGELL HOUSE INC | - |
dc.title | Action-based pathway Modeling for atomic surface diffusion | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | CLASSICAL TRAJECTORIES | - |
dc.subject.keywordPlus | SELF-DIFFUSION | - |
dc.subject.keywordPlus | TIME-SCALE | - |
dc.subject.keywordPlus | STEP | - |
dc.subject.keywordPlus | SIMULATION | - |
dc.subject.keywordPlus | TRANSFORMATIONS | - |
dc.subject.keywordPlus | METALS | - |
dc.subject.keywordPlus | ALLOYS | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.