Abstract The present work investigated the temperature-dependent thermodynamic and structural characteristics of graphene-like monolayer boron carbide (g-BC3) using classical molecular dynamics simulations. Herein, we mainly focused on the temperature dependence of mean square displacement of thermally stimulated ripples and bending rigidity of g-BC3. We observed that at high temperatures, the specific heat capacity at constant volume exhibits a significant increase beyond the limit of Dulong-Petit value due to the presence of anharmonicity in the g-BC3. Besides, the linear thermal expansion coefficient is found to be negative owing to the excitation of low-frequency bending vibrations in the out-of-plane orientation. Studies reveal that the out-of-plane of height fluctuations and bending rigidity are fully dependent on temperature and are described using the continuum theory of membranes. Moreover, the study on the height fluctuation and correlation shows variation from the estimation of the harmonic theory of membranes as a consequence of the anharmonic features of g-BC3. We believe that our study will provide a notable contribution to numerous applications of g-BC3 including nanoelectromechanical (NEMS) devices to become a reality.

中文翻译：

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BC3 单层随温度变化的弯曲刚度的非谐性

摘要 本工作使用经典分子动力学模拟研究了类石墨烯单层碳化硼 (g-BC3) 的温度相关热力学和结构特性。在这里，我们主要关注热激纹波的均方位移和 g-BC3 的弯曲刚度的温度依赖性。我们观察到，在高温下，由于 g-BC3 中存在非谐性，定容下的比热容显着增加，超过 Dulong-Petit 值的极限。此外，由于面外取向的低频弯曲振动的激发，发现线性热膨胀系数为负。研究表明，高度波动和弯曲刚度的平面外完全取决于温度，并使用膜的连续理论进行描述。此外，对高度波动和相关性的研究表明，由于 g-BC3 的非谐波特征，膜谐波理论的估计存在差异。我们相信，我们的研究将为包括纳米机电 (NEMS) 设备在内的 g-BC3 的众多应用成为现实做出显着贡献。