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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)

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Author(s):
Damasceno, D. A. [1] ; Mesquita, E. [1] ; Rajapakse, R. N. K. D. [2]
Total Authors: 3
Affiliation:
[1] Univ Estadual Campinas, Sch Mech Engn, Dept Computat Mech, 200 Cidade Univ, BR-13083860 Campinas, SP - Brazil
[2] Simon Fraser Univ, Sch Engn Sci, 8888 Univ Dr, Burnaby, BC V5A 1S6 - Canada
Total Affiliations: 2
Document type: Journal article
Source: LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES; v. 14, n. 11, p. 2046-2066, 2017.
Web of Science Citations: 0
Abstract

This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one-and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modification of the atomistic finite elements (AFE) to account for boundary edge effects, the inclusion of boundary conditions is carefully described. The conceptual relation between the cut-off radius of interatomic potentials and the number of nodes in the AFE is addressed and exemplified for the 1D case. For the 1D case elements with 3, 5 and 7 nodes were addressed. The AFEM has been used to describe the mechanical behavior of one-dimensional atomic arrays as well as two-dimensional lattices of atoms. The examples also included the analysis of pristine domains, as well as domains with missing atoms, defects, or vacancies. Results are compared with classical molecular dynamic simulations (MD) performed using a commercial package. The results have been very encouraging in terms of accuracy and in the computational effort necessary to execute both methodologies, AFEM and MD. The methodology can be expanded to model any domain described by an interatomic energy potential. (AU)

FAPESP's process: 12/17948-4 - Development of simulation techniques for dynamic soil-structure interaction applied to modeling of the foundation response of Nano-Facilities and synchrotron light laboratories
Grantee:Josué Labaki Silva
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 15/00209-2 - Development of simulation techniques for dynamic soil-structure interaction applied to the modeling of the foundation response of Nano-Facilities and synchrotron light laboratories, phase 2
Grantee:Josué Labaki Silva
Support type: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 13/23085-1 - Development of simulation techniques for dynamic soil-structure interaction applied to modeling of the foundation response of Nano-Facilities and synchrotron light laboratories
Grantee:Josué Labaki Silva
Support type: Scholarships abroad - Research Internship - Post-doctor