| Numéro |
J. Phys. Colloques
Volume 49, Numéro C5, Octobre 1988
Interface Science and Engineering '87An International Conference on the Structure and Properties of Internal Interfaces |
|
|---|---|---|
| Page(s) | C5-381 - C5-385 | |
| DOI | https://doi.org/10.1051/jphyscol:1988544 | |
Interface Science and Engineering '87
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-381-C5-385
DOI: 10.1051/jphyscol:1988544
1 Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, U.S.A.
2 Dept. of Nuclear Engineering, MIT, Cambridge, MA 02139
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-381-C5-385
DOI: 10.1051/jphyscol:1988544
MOLECULAR DYNAMICS STUDY OF HIGH-TEMPERATURE GRAIN-BOUNDARY STABILITY IN A (100) Σ = 29 BICRYSTAL MODEL
T. NGUYEN1, 2, S. YIP1, 2 et D. WOLF11 Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, U.S.A.
2 Dept. of Nuclear Engineering, MIT, Cambridge, MA 02139
Abstract
A new molecular dynamics program for the investigation of planar bicrystalline interfaces at high temperature and finite external stress has been developed. The constant-stress (Parrinello-Rahman) method is combined with a Region I-Region II treatment of the borders, thus avoiding (i) 3d-periodic border conditions (and therefore the presence of two interfaces in the computational unit cell) and (ii) unphysical constraints arising from fixed borders. The usefulness of this new "semi-periodic border" treatment is illustrated in an investigation of the high-temperature stability and structure of the Σ = 29 (100) twist grain boundary.