| Numéro |
J. Phys. Colloques
Volume 51, Numéro C1, Janvier 1990
Proceeding of the International CongressIntergranular and Interphase Boundaries in materials |
|
|---|---|---|
| Page(s) | C1-335 - C1-340 | |
| DOI | https://doi.org/10.1051/jphyscol:1990153 | |
DOI: 10.1051/jphyscol:1990153
FIRST-PRINCIPLES CALCULATIONS OF THE ELECTRONIC STRUCTURE OF GRAIN BOUNDARIES
E.C. SOWA1, A. GONIS1 et X.-G. ZHANG21 Lawrence Livermore National Laboratory, L356 Livermore, CA 94550, U.S.A
2 Physics Department, Northwestern University, Evanston, IL 60201, U.S.A.
Abstract
We have developed a new, first-principles method for the calculation of the electronic structure of surfaces, grain boundaries, and other low-symmetry systems. Our method yields the electronic density-of-states (DOS) for unrelaxed as well as structurally-relaxed grain boundaries. It is based on a real-space formulation of multiple-scattering theory (RSMST) and thus does not rely on perfect periodicity and lattice Fourier transforms. This method allows us to bridge the gap between atomistic calculations of relaxed grain-boundary configurations, as obtained within the Embedded Atom Method (EAM), and first-principles quantum-mechanical calculations. We present results for realistic twist and tilt grain boundaries in metals, and discuss our plans for future development.