Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary: From perspectives of stress and energy |
(color online) (a) Deformation charge density between P and Al, (b) atomic structure corresponding to (a), (c) deformation charge density between P and Ni, and (d) atomic structure corresponding to (c). Yellow area represents the charge accumulation and the green part indicates the charge depletion. |