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Application of An Atomistic Field Theory to Nano/Micro Materials Modeling and Simulation

Xiaowei Zeng1
Department of Mechanical Engineering, University of Texas at San Antonio, TX 78249, USA, Corresponding Email:

Computer Modeling in Engineering & Sciences 2011, 74(3&4), 183-202.


This paper presents an atomistic field theory and its application in modeling and simulation of nano/micro materials. Atomistic formulation and finite element implementation of the atomistic field theory is briefly introduced. Numerical simulations based on the field theory are performed to investigate the material behaviors of bcc iron at coarse-grained scale and we have obtained the mechanical strength and elastic modulus, which are in good agreement with results by first principles calculations. Also the nanoscale deformation and failure mechanism are revealed in bcc iron nanorods under simple tension. It is interesting to observe that under tensile loading, iron has gone through a bcc-fcc phase transformation before failure.


Finite element, Molecular dynamics, Multiscale simulation, Nanorods, Phase transformation

Cite This Article

Zeng, X. (2011). Application of An Atomistic Field Theory to Nano/Micro Materials Modeling and Simulation. CMES-Computer Modeling in Engineering & Sciences, 74(3&4), 183–202.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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