Second nearest - neighbor modified embedded atom method potentials for bcc transition metals

  • Lee B
  • Baskes M
  • Kim H
 et al. 
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Abstract

See, stats, and : https : / / www . researchgate. net / publication / 235537607 Second - neighbor atom Article . B, Condensed Impact : 3 . 66 : 10. 1103 / PhysRevB . 64. 184102 CITATIONS 244 READS 127 4 , including : Byeong - Joo Pohang 182 , 816 SEE Hanchul Sookmyung ' s 117 , 536 SEE All - text , letting . Available : Hanchul Retrieved : 13 The second nearest - neighbor modified embedded atom method ͑MEAM͒ ͓Phys . Rev . B 62 , 8564 ͑2000͔͒ , developed in order to solve problems of the original first nearest - neighbor MEAM on bcc metals , has now been applied to all bcc transition metals , Fe , Cr , Mo , W , V , Nb , and Ta . The potential parameters could be deter - mined empirically by fitting to (‫ץ‬B / ‫ץ‬ P) , elastic constants , structural energy differences among bcc , fcc and hcp structures , vacancy - formation energy , and surface energy . Various physical properties of individual ele - ments , including elastic constants , structural properties , point - defect properties , surface properties , and thermal properties were calculated and compared with experiments or high level calculations so that the reliability of the present empirical atomic - potential formalism can be evaluated . It is shown that the present potentials reasonably reproduce nonfitted properties of the bcc transition metals , as well as the fitted properties . The effect of the size of radial cutoff distance on the calculation and the compatibility with the original first nearest - neighbor MEAM that has been successful for fcc , hcp , and other structures are also discussed .

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Authors

  • Byeong-Joo Lee

  • M I Baskes

  • Hanchul Kim

  • Yang Koo Cho

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