Structure of transition metal clusters: A force-biased Monte Carlo approach

  title={Structure of transition metal clusters: A force-biased Monte Carlo approach},
  author={Dil Limbu and Parthapratim Biswas},
  journal={arXiv: Materials Science},
  • D. Limbu, P. Biswas
  • Published 31 July 2017
  • Materials Science, Physics
  • arXiv: Materials Science
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the total energy of the clusters is minimized using a method that utilizes atomic forces in Monte Carlo simulations. The structural configurations of the clusters obtained from this biased Monte Carlo approach are analyzed and compared with the same from the… 
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