Calculation of Third- and Fourth-Order Elastic Constants of Copper
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The third- and fourth-order elastic constants of copper been calculated by the method of homogeneous deformation. The total energy of a crystal was expressed as a sum of a free-electron energy, band-structure energy, and electrostatic energy, and an ion-core overlap energy. The band-structure energy was expressed in terms of the Ashcroft local pseudopotential, and the overlap energy was approximated by the Born-Mayer potential. Fuchs elastic constants were calculated by differentiating the total energy with respect to adequately chosen deformation parameters. Brugger elastic constants defined as Lagrangianstrain derivatives of the energy were obtained from the Fuchs elastic constants. It was found that the overlap-energy contributions were dominant to the third- and fourth-order elastic constants. Reasonable agreements were obtained between the results of the calculation and available experimental data.
- 社団法人日本物理学会の論文
- 1974-08-15
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