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Buckingham-potential parameters and relations between them for solids

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Abstract

Parameters m and n in the Buckingham potential in the form Φ=[U0mn/(m − n)]{(1/m)Y−m − (1/n)exp[n(1−Y)]} have been calculated for 79 elements and 35 compounds, which have been compared with data on ε=cv/(βU0) and γ=KV0β/cv, in which U0 is the cohesion energy, Y=(V/V0)1/3, V a volume with equilibrium value V0, ε... cv the specific heat, β the thermal-expansion coefficient, and K is the bulk elastic modulus. It is found that m is dependent essentially on ε and n on γ. These relationships have been approximated, and conclusions are drawn from them about the most reliable input data, particularly K because of the large spread in published values. A study is made on the relation of m and n to the positions of the elements in the periodic system and the electron structures.

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Additional information

Institute of Problems of Materials Sciences, National Academy of Sciences of the Ukraine, Kiev. Translated from Poroshkovaya Metallurgiya, No. 5–6, pp. 118–126, May–June, 1994.

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Ogorodnikov, V.V., Rogovoi, Y.I. Buckingham-potential parameters and relations between them for solids. Powder Metall Met Ceram 33, 327–333 (1995). https://doi.org/10.1007/BF00560208

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Keywords

  • Elastic Modulus
  • Input Data
  • Large Spread
  • Cohesion Energy
  • Periodic System