Pseudopotential Theory of Formation Energies and Volumes of Point Defects in Metals

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概要

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• Pseudopotential theory is applied to calculate the formation energies and the forma-lion volumes of point defects in metals: a vacancy, a self-interstitial atom and aFrenkel defect. The structural part of the formation energy is expressed by a sum oftwo terms, as Faber's formula for the vacancy formation energy is done; one isrelated to a change in the lattice sum of the pair interaction potential between ionsdue to change in the arrangement of ions around the defect, and the other is done tothat due to change in the lattice size parameter. Then the formation energy andvolume that take account of relaxation effects are formulated. Finally a numericalcalculation is carried out of the structural parts of formation energies and volumes ofvacancies and self-interstitial atoms in the alkali metals.

• 社団法人日本物理学会の論文
• 1987-07-15

著者

• Sugiyama Akira

  College Of General Education Nagoya University

• Sugiyama Akira

  College Of General Education Nagoya University:department Of General Education Aichi Institute Of Te

関連論文

• Application of Method for Rapid Convergence of Lattice Sums of Pseudopotential Calculation of Formation Energy of Vacancy in Metals
• Pseudopotential Theory of Formation Energies and Volumes of Point Defects in Metals

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