Please use this identifier to cite or link to this item: https://doi.org/2/313
Title: Fitting interatomic potentials using molecular dynamics simulations and inter-generation projection genetic algorithm
Authors: Xu, Y.G.
Liu, G.R. 
Issue Date: Mar-2003
Source: Xu, Y.G.,Liu, G.R. (2003-03). Fitting interatomic potentials using molecular dynamics simulations and inter-generation projection genetic algorithm. Journal of Micromechanics and Microengineering 13 (2) : 254-260. ScholarBank@NUS Repository. https://doi.org/2/313
Abstract: In this paper we propose a new algorithm to fit interatomic potentials. In the new algorithm, molecular dynamics simulations are applied to calculate the material properties which are used to match the experimental data during the fitting procedure. This includes the effect of atom relaxations in fitting calculations. An inter-generation projection genetic algorithm is used to optimize the fitting parameters until the error between the calculated and experimental material properties is within tolerance. This leads to a global optimal solution. The new algorithm significantly improves the accuracy and transferability of the fitted potential. It has been demonstrated by a numerical example of fitting potential of nickel.
Source Title: Journal of Micromechanics and Microengineering
URI: http://scholarbank.nus.edu.sg/handle/10635/60327
ISSN: 09601317
DOI: 2/313
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