| Numéro |
J. Phys. Colloques
Volume 51, Numéro C1, Janvier 1990
Proceeding of the International CongressIntergranular and Interphase Boundaries in materials |
|
|---|---|---|
| Page(s) | C1-227 - C1-232 | |
| DOI | https://doi.org/10.1051/jphyscol:1990135 | |
J. Phys. Colloques 51, C1-227-C1-232 (1990)
DOI: 10.1051/jphyscol:1990135
Department of Materials Science, Shanghai Jiao Tong University, Shanghai, China
DOI: 10.1051/jphyscol:1990135
ATOMISTIC SIMULATIONS OF [100], [110] AND [111] SYMMETRIC TILT GRAIN BOUNDARIES IN Ni3Al
D. LIN (T.L. LIN) et D. CHENDepartment of Materials Science, Shanghai Jiao Tong University, Shanghai, China
Abstract
The embedded atom type potentials and static relaxation method combined with the steepest descent computational technique have been used to simulate the grain boundary atomic structures, grain boundary energies, grain boundary cohesive energies, the distribution of electron density and stress field in the grain boundary region, the formation energies of vacancies and other related problems of [100], [110] and [111] symmetric tilt grain boundaries with different geometrical index and composition. Their relations with the segregation of boron, behaviors of the grain boundary, and especially the stoichiometrical effect of boron induced ductility have also been studied and discussed.