A tight-binding atomistic approach for point defects and surfaces applied to the o-Al13Co4 quasicrystalline approximant
| Autor: | É. Gaudry, Christine Goyhenex, O. Bindech |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Surface (mathematics)
Materials science General Computer Science General Physics and Astronomy 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 01 natural sciences Crystallographic defect Complex metallic alloys Condensed Matter::Materials Science Computational Mathematics Tight binding Mechanics of Materials Chemical physics Phase (matter) Vacancy defect 0103 physical sciences Stress relaxation General Materials Science Point (geometry) 010306 general physics 0210 nano-technology |
| Zdroj: | Computational Materials Science. 200:110826 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2021.110826 |
| Popis: | We implemented an N-body potential for the Al–Co interactions and applied it to the o-Al 13 Co 4 quasicrystalline approximant. We show its ability to model this complex compound in the presence of point and extended defects (atomic vacancies and surfaces). The importance of stress relaxation in vacancy formation is highlighted through the mapping of local pressures in the bulk compound. Thanks to the many body character of the potential, the surfaces could be investigated which was not done before in atomistic studies of this complex phase. Our classical simulations point up the competition between preserving the cohesion by minimizing the number of broken bonds and avoiding the presence of Co atoms at the surface. This study opens the way to large scale simulations of phenomena involving complex metallic alloys in particular at their surfaces. |
| Databáze: | OpenAIRE |
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