Temperature Dependent Mechanical and Structural Properties of Uniaxially Strained Planar Graphene
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866911233208221696 |
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| author | Erasmus, Sané Skokos, Charalampos Kalosakas, George |
| author_facet | Erasmus, Sané Skokos, Charalampos Kalosakas, George |
| contents | Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain curves are calculated for different temperatures and the corresponding dependence of various elastic parameters, is discussed. Fracture stress and strain, as well as the Young modulus, decrease almost linearly with temperature, in accordance with previous investigations. An almost linear variation of the third-order elastic modulus with temperature is demonstrated, revealing opposite trends for uniaxial loadings along the armchair or the zigzag direction. The detailed dependence of the distributions of bond lengths and bond angles both on strain and temperature is presented for the first time, along with approximate analytical expressions. The latter describe accurately the numerically obtained distributions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_14709 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Temperature Dependent Mechanical and Structural Properties of Uniaxially Strained Planar Graphene Erasmus, Sané Skokos, Charalampos Kalosakas, George Materials Science Mesoscale and Nanoscale Physics Chaotic Dynamics Applied Physics Computational Physics Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain curves are calculated for different temperatures and the corresponding dependence of various elastic parameters, is discussed. Fracture stress and strain, as well as the Young modulus, decrease almost linearly with temperature, in accordance with previous investigations. An almost linear variation of the third-order elastic modulus with temperature is demonstrated, revealing opposite trends for uniaxial loadings along the armchair or the zigzag direction. The detailed dependence of the distributions of bond lengths and bond angles both on strain and temperature is presented for the first time, along with approximate analytical expressions. The latter describe accurately the numerically obtained distributions. |
| title | Temperature Dependent Mechanical and Structural Properties of Uniaxially Strained Planar Graphene |
| topic | Materials Science Mesoscale and Nanoscale Physics Chaotic Dynamics Applied Physics Computational Physics |
| url | https://arxiv.org/abs/2507.14709 |