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首页> 外文期刊>International journal of mechanics and materials in design >Prediction of Young's modulus of hexagonal monolayer sheets based on molecular mechanics
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Prediction of Young's modulus of hexagonal monolayer sheets based on molecular mechanics

机译：基于分子力学的六角形单层板杨氏模量预测

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摘要

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.
机译：本工作研究基于分子力学的六角形单层板的杨氏模量。已选择工作表的重复单位像元。采用谐波力场来模拟原子相互作用。晶胞的总能量根据力常数和原子位移确定。通过使平衡状态下的单轴拉伸下的晶胞的总能量最小化，为片材的杨氏模量制定了闭合形式。还进行了分子动力学模拟，以考虑石墨烯，氮化硼，碳化硅，氮化铝和锑化硼单层板的杨氏模量。通过分子动力学模拟获得的结果以及文献中这5张纸上的可用数据，验证并讨论了所提出公式的准确性。

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