Molecular Dynamics Simulation of Tensile Properties of Nano-Layered Materials

Abstract:

Mechanical properties of nanolayered materials were simulated using molecular dynamics method. Elastic modulus was especially focused in this study, and the effect of layer width and the interval of the layers on the deformation behavior were discussed. Tension was imposed by adding a mono-axial strain in the x direction at a constant rate, while the other two normal components of stress were controlled to be zero. The influence of the dimension was preliminarily checked to avoid the model-size dependency, and the suitable size was determined as a cube with 12 unit cells in the x, y and z directions. First, a single nanolayer was set in the model, and the layer width was varied. The obtained elastic modulus showed almost linear dependency with the layer width. Then the interval of the layer was varied, and it revealed that the elastic moduli depend on the cross-sectional ratio of the layered material rather than the layer interval.

• Periodical: Advanced Materials Research (Volume 741)
• Pages: 79-83
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.741.79
• Online since: August 2013
• Authors: Takuya Uehara
• Keywords: Composite Material, Computer Simulation, Elastic Modulus, Mechanical Property, Molecular Dynamic (MD), Nanolayered Material

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