Properties of Selenium under Tensile Stretch: A Molecular Dynamics Simulation
- Selenium is the third element of the group of chalcogens and is especially used in electrotechnical applications. Since many manufacturing processes use thin films of the material, knowledge of the mechanical properties is important for the detailed process layout. During the studies, the mechanical properties of trigonal selenium were determined. Therefore simulations of a uniaxial tensile test with a constant strain rate of 4.2⋅10–6/fs using molecular dynamic methods were performed. Finally a great dependency of the mechanical properties on temperature, direction and strain was observed. In particular, anisotropy in fracture behavior can be demonstrated. This can be explained by the anisotropy of trigonal selenium. In addition, a density distribution was calculated, showing that the mechanical properties are influenced by diffusion processes occurring at increased temperatures. The changes in dynamic processes point to a ductile-brittle transition.
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| Document Type: | Article |
|---|---|
| Language: | English |
| Author: | Philipp Baumgart, Katharina Berlin, Angelika Bogatyrev, John Kappelmaier, Ida Kemmer, Roland Rest, Vincent Salz, Jente Schienke, Emely Wiesner, Christina Oligschleger |
| Parent Title (English): | Journal of Materials Science and Chemical Engineering |
| Volume: | 13 |
| Issue: | 03 |
| Number of pages: | 19 |
| First Page: | 25 |
| Last Page: | 43 |
| ISSN: | 2327-6045 |
| URN: | urn:nbn:de:hbz:1044-opus-89530 |
| DOI: | https://doi.org/10.4236/msce.2025.133003 |
| Publisher: | Scientific Research Publishing |
| Publishing Institution: | Hochschule Bonn-Rhein-Sieg |
| Date of first publication: | 2025/03/25 |
| Copyright: | Copyright © 2025 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0). |
| Keywords: | Molecular Dynamics; Selenium; Tensile Test |
| Departments, institutes and facilities: | Fachbereich Angewandte Naturwissenschaften |
| Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Entry in this database: | 2025/04/08 |
| Licence (German): |  Creative Commons - CC BY - Namensnennung 4.0 International |
