Publication details
Ab initio calculation of point defect energies and atom migration profiles in varying surroundings in L12-ordered intermetallic compounds
| Authors | |
|---|---|
| Year of publication | 2005 |
| Type | Article in Periodical |
| Magazine / Source | Integrative and Interdisciplinary Aspects of Intermetallics, edited by Michael J. Mills, Haruyuki Inui, Helmut Clemens, and Chong-Long Fu (Mater. Res. Soc. Symp. Proc. 842, 541-546, Warrendale, PA , 2005) |
| MU Faculty or unit | |
| Citation | |
| Field | Thermodynamics |
| Keywords | migration profiles; point defect energies |
| Description | Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallic Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. Energy profiles for atom jumps were calculated by statically displacing the jumping atom and relaxing the surrounding neighbours. |