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International Journal for Multiscale Computational Engineering
Jacob Fish (open in a new tab) Department of Civil Engineering and Engineering Mechanics, Columbia University, New York, New York 10027, USA
J. Tinsley Oden (open in a new tab) Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, USA
Somnath Ghosh (open in a new tab) Departments of Civil & Systems Engineering, Mechanical Engineering, and Material Science Engineering, Johns Hopkins University, Baltimore, MD, USA
Arif Masud (open in a new tab) Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, 3129E Newmark Civil Engineering Laboratory, MC-250, Urbana, Illinois 61801-2352, USA
Klaus Hackl (open in a new tab) Institute of Mechanics of Materials, Ruhr-University Bochum, Bochum, 44721, Germany
Karel Matous (open in a new tab) Department of Aerospace and Mechanical Engineering, Center for Shock Wave-Processing of Advanced Reactive Materials, University of Notre Dame, Notre Dame, Indiana 46556, USA
Thomas J.R. Hughes (open in a new tab) Institute for Computational Engineering and Sciences (ICES), The University of Texas at Austin, 201 East 24th Street, C0200, Austin, TX 78712-1229, USA
Caglar Oskay (open in a new tab) Department of Civil and Environmental Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA
Tamar Schlick (open in a new tab) Department of Chemistry, New York University, New York, New York 10003, USA; Courant Institute of Mathematical Sciences, New York University, New York, New York, 10012, USA; NYU-ECNU Center for Computational Chemistry, NYU Shanghai, China
The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.4 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 1.3 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 2.2 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00034 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.46 SJR: 0.333 SNIP: 0.606 CiteScore™:: 3.1 H-Index: 31

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Action-Based Pathway Modeling for Atomic Surface Diffusion

pages 273-286
DOI: 10.1615/IntJMultCompEng.v5.i3-4.90
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SINOPSIS

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.

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