A meshless atomic-scale computational method was developed by taking account of structural dynamic evolution, such as atomic bond breakage and regeneration. This method, based on energy minimization, is an extension of B. Liu et al.'s atomic-scale finite element method (AFEM). The proposed method is faster than the standard conjugate gradient method and AFEM and can thus significantly save computational time especially in studying large-scale problems. The bond breakage of single-wall carbon nanotubes was studied.
ASJC Scopus subject areas
- Materials Science(all)