| 引用本文格式: Tian Xing-Ye,Yu Jin. The Effects of Carbon Content on the Mechanical Properties of h-BCN [J]. J. At. Mol. Phys., 2026, 43: 046004 (in Chinese) [田兴业,于进. 碳含量对h-BCN力学性能的影响 [J]. 原子与分子物理学报, 2026, 43(4): 046004] |
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| 碳含量对h-BCN力学性能的影响 |
| The Effects of Carbon Content on the Mechanical Properties of h-BCN |
| 摘要点击 472 全文点击 218 投稿时间：2025-03-17 修订日期：2025-04-07 |
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| DOI编号
10.19855/j.1000-0364.2026.046004 |
| 中文关键词
h-BCN 热力学性质 分子动力学 褶皱 |
| 英文关键词
h-BCN thermal properties MD simulation ripples |
| 基金项目
国家自然科学基金委重点项目（12132008）和创新群体研究项目（12421002） |
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| 中文摘要
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| 六方硼碳氮（h-BCN）因其独特的物理化学性能和潜在的应用价值已成为研究热点。本文基于分子动力学模拟方法研究了h-BCN的力学性能，考察了碳含量对h-BCN的拉伸性能、抗弯刚度和褶皱分布的影响。研究结果表明，不同碳含量的 h-BCN均因热褶皱的存在表现出明显的非线性行为。h-BCN的杨氏模量、断裂应力和断裂应变分别在碳含量为25%、50%和75%时达到最小。h-BCN的抗弯刚度会随着碳含量的增加而先增加后减小，在碳含量为50%时达到最小值0.86 eV，这与碳含量变化引起的化学键比例的变化有关。此外，不同碳含量的h-BCN的褶皱分布均符合玻尔兹曼分布：褶皱的概率密度随高度与直径的比值（t/D）增加呈指数下降，概率密度的下降速率会受到碳含量和温度的影响。 |
| 英文摘要
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| Hexagonal boron carbon nitride (h-BCN) has become a research hotspot due to its physicochemical properties and potential application value. The mechanical properties of h-BCN were studied using the molecular dynamics simulation method. The influence of carbon content on tensile properties, bending stiffness, and ripple distribution in h-BCN was investigated. It was found that h-BCN exhibited significant nonlinear behavior due to the thermal ripples. In h-BCN, Young’s modulus was minimized at a carbon content of 25%, fracture stress at 50%, and fracture strain at 75%. The bending stiffness of h-BCN increased first and then decreased with the increase of carbon content. The bending stiffness reached its minimum value of 0.86 eV at a carbon content of 50%. This was related to changes in the chemical bond ratios. In addition, the ripple distribution of h-BCN with different carbon content also conformed to the Boltzmann distribution. The probability density of ripples decreased exponentially with the increase of the ratio of height to diameter (t/D). The decay rate was affected by temperature and carbon content. |
