Molecular dynamics study of the mechanical properties of a platinum crystal reinforced with carbon nanotube under uniaxial tension

Yankovskaya U.I., Starostenkov M.D., Zakharov P.V.
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This article discusses the mechanical properties of carbon nanotube (CNT)-reinforced platinum under uniaxial tensile loading using the molecular dynamics method. A review of current computational and experimental studies on the use of carbon nanotube-reinforced composites from a structural point of view. However, quantitative and qualitative studies of CNTs to improve the properties of composites are still rare. Composite selection is a promising application for platinum alloys in many cases where they may be subjected to mechanical stress, including in biocompatibility sources. Pt-reinforced with CNTs may have additional possibilities for implantation of the implant and at the same time obtain the required mechanical characteristics.

The structure of the composite is composed of a Pt crystal with a face-centered cubic lattice with a constant of 3.92 Å and a carbon nanotube. The Pt matrix has the shape of a cube with dimensions of $43.1541 Å \times 43.1541 Å \times 43.1541 Å$. The hole size in the average platinum dimension is the radius of the carbon nanotube of the «zigzag» type (8,0), which is 2.6 Å. A carbon nanotube is placed in a hole with a radius of 4.2 Å. At such parameters, the maximum energy level was mutually observed. The model under consideration is contained in 320 atomic bombs and 5181 atomic platinum. The volume fraction of deaths in the Pt-C composite is 5.8%. At the first stage of the study, the strain rate was analyzed for stress-strain and energy change during uniaxial action on the Pt-C composite.

Analysis of the strain rate study showed that the consumption yield strength increases with high strain rate, and the elasticity has increased density with decreasing strain rate. This work also increased by 40% for Pt-C, the elasticity of the composite decreased by 42.3%. In general, fracture processes are considered in detail, including plastic deformation on an atomistic scale.

Keywords: molecular dynamics method, mechanical properties, carbon nanotube, reinforcement, composite
Citation in English: Yankovskaya U.I., Starostenkov M.D., Zakharov P.V. Molecular dynamics study of the mechanical properties of a platinum crystal reinforced with carbon nanotube under uniaxial tension // Computer Research and Modeling, 2022, vol. 14, no. 5, pp. 1069-1080
Citation in English: Yankovskaya U.I., Starostenkov M.D., Zakharov P.V. Molecular dynamics study of the mechanical properties of a platinum crystal reinforced with carbon nanotube under uniaxial tension // Computer Research and Modeling, 2022, vol. 14, no. 5, pp. 1069-1080
DOI: 10.20537/2076-7633-2022-14-5-1069-1080
URL: http://crm-en.ics.org.ru/journal/article/3252/
Creative Commons License This work is licensed under a Creative Commons Attribution-NoDerivs 3.0 Unported License.

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