Prediction of Young’s modulus of hexagonal monolayer sheets based on molecular mechanics

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• 作者：Minh-Quy Le
• 关键词：Molecular dynamics simulations ; Molecular mechanics ; Hexagonal sheets ; Young’s modulus
• 刊名：International Journal of Mechanics and Materials in Design
• 出版年：2015
• 出版时间：March 2015
• 年：2015
• 卷：11
• 期：1
• 页码：15-24
• 全文大小：516 KB
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• 刊物类别：Engineering
• 刊物主题：Mechanical Engineering
  Engineering Design
  Continuum Mechanics and Mechanics of Materials
  Materials Science
  
• 出版者：Springer Netherlands
• ISSN：1573-8841

文摘

The present work investigates Young’s modulus of hexagonal monolayer sheets based on molecular mechanics. A repeating unit cell of the sheet has been chosen. Harmonic force field is adopted to model atomic interactions. The total energy of the unit cell is established as a function of the force constants and atomic displacements. A closed-form expression is formulated for Young’s modulus of the sheet by minimizing the total energy of the unit cell under uniaxial tension in equilibrium state. Molecular dynamics simulations were also carried out to consider Young’s modulus of graphene, boron nitride, silicon carbide, aluminum nitride, and boron antimonide monolayer sheets. The accuracy of the proposed formula is verified and discussed with results obtained by molecular dynamics simulations and available data in the literature for these 5 sheets.