Atomic-Scale Finite Element Method in Multiscale Computation with Applications to Carbon Nanotubes

Yonggang Huang University of Illinois
Prof. Bin Liu at Tsinghua University

An order-N atomic-scale finite element method (AFEM, references 1 and 2) has been developed and implemented in the Abaqus finite element program via its user element subroutine UEL. Such an approach enables Abaqus for atomistic simulations, and provides a seamless linkage between continuum and atomistic-scale finite element analyses.  AFEM has been used to study the woven nano-structure of carbon nanotubes with 16000 atoms/nodes subject to lateral loading. Two types of AFEM elements are used for covalent bond and van der Waals interactions, respectively.  With the same accuracy, AFEM is much faster than other atomistic simulation methods since it takes the advantage of the robust numerical solution methods provided by Abaqus.

For more information, please contact Prof. Yonggang Huang at University of Illinois at Urbana-Champaign and Prof. Bin Liu at Tsinghua University)