Simple analytical embedded - atom - potential model including a long - range force for fcc metals and their alloys

  • Cai J
  • Ye Y
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Abstract

See, stats, and : https : / / www . researchgate . net / publication / 13303963 Simple - atom- potential model - range and Article . B , Condensed DOI : 10 . 1103 / PhysRevB . 54 . 8398 : PubMed CITATIONS 254 READS 191 2 , including : Some : FeS2 Jun North 35 SEE All . The . All - text and , letting . A simple analytical embedded - atom method ͑EAM͒ model is developed . The model includes a long - range force . In this model , the electron - density function is taken as a decreasing exponential function , the two - body potential is defined as a function like a form given by Rose et al . ͓Phys . Rev . B 33 , 7983 ͑1986͔͒ , and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith . The embed - ding energy has a positive curvature . The model is applied to seven fcc metals ͑Al , Ag , Au , Cu , Ni , Pd , and Pt͒ and their binary alloys . All the considered properties , whether for pure metal systems or for alloy systems , are predicted to be satisfactory at least qualitatively . The model resolves the problems of Johnson ' s model for predicting the properties of the alloys involving metal Pd . However , more importantly , ͑i͒ by investigating the structure stability of seven fcc metals using the present model , we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc - bcc stability while the pair potential dominates and is underestimated for fcc - hcp stability ; and ͑ii͒ we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al . for all seven fcc metals , and that this agreement is closely related to the electron density , i . e . , the lower the contribution from atoms of the second - nearest neighbor to host density , the better the agreement becomes . We conclude the following : ͑i͒ for an EAM , where angle force is not considered , the long - range force is necessary for a prediction of the structure stability ; or ͑ii͒ the dependence of the electron density on angle should be considered so as to improve the structure - stability energy . The conclusions are valid for all EAM models where an angle force is not consid - ered . ͓S0163 - 1829͑96͒07727 - 2͔

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Authors

  • J Cai

  • Y Y Ye

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