TITLE:
Properties of Selenium under Tensile Stretch: A Molecular Dynamics Simulation
AUTHORS:
Philipp Baumgart, Katharina Berlin, Angelika Bogatyrev, John Kappelmaier, Ida Kemmer, Roland Rest, Vincent Salz, Jente Schienke, Emely Wiesner, Christina Oligschleger
KEYWORDS:
Selenium, Tensile Test, Molecular Dynamics
JOURNAL NAME:
Journal of Materials Science and Chemical Engineering,
Vol.13 No.3,
March
25,
2025
ABSTRACT: 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.