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Science and Technology of Nuclear Installations
Volume 2016, Article ID 4649870, 9 pages
Research Article

The Definition Method and Optimization of Atomic Strain Tensors for Nuclear Power Engineering Materials

College of Architecture and Environment, Sichuan University, Chengdu 610065, China

Received 5 June 2016; Accepted 11 July 2016

Academic Editor: Yan Yang

Copyright © 2016 Xiangguo Zeng et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A common measure of deformation between atomic scale simulations and the continuum framework is provided and the strain tensors for multiscale simulations are defined in this paper. In order to compute the deformation gradient of any atom , the weight function is proposed to eliminate the different contributions within the neighbor atoms which have different distances to atom , and the weighted least squares error optimization model is established to seek the optimal coefficients of the weight function and the optimal local deformation gradient of each atom. The optimization model involves more than 9 parameters. To guarantee the reliability of subsequent parameters identification result and lighten the calculation workload of parameters identification, an overall analysis method of parameter sensitivity and an advanced genetic algorithm are also developed.