2000 年 49 巻 3 号 p. 269-274
The probability density of stress on valence electron, called electron stress σ, is studied at slip planes of simple metals, K and Al, under uniaxial deformation. σ is calculated from the perturbed wave function by using pseudopotential method. Distributional change on σ indicates the properties of plastic deformation like the critical shear stress in bcc and fcc metals. The direction between the local minimum density of σ and an atom is agreeable with the slip direction of bcc and fcc metals. We also examine the force between ion and electron from virial force by concerning the electron screening effects on ions. Although the present calculations are the analysis on the perfect crystal, distributional change of σ can imply the phenomena on plastic deformation in simple metals.