类金刚石碳纳米丝的热稳定性
Thermal Stability of Diamond-Like Carbon Nanothreads
摘要：
采用分子动力学方法研究了类金刚石碳纳米线碳骨架的热激活断裂过程和氢的脱附过程。具体地说，在T = 1700-2800 K的特征解吸时间的温度依赖性已被确定。求出了阿克里尼乌斯脱附速率公式中的活化能和频率因子，从而可以估算出任何温度下的脱附时间。计算了纳米线的机械刚度。
英文摘要：
The thermally activated fracture processes in the carbon backbone of diamond-like carbon nanothreads and the hydrogen desorption from them has been studied by the molecular dynamics method. Specifically, the temperature dependence of the characteristic desorption time at T = 1700-2800 K has been determined. The activation energy and frequency factor in the Arrhenius formula for the desorption rate are found. This allows estimating the desorption time at any temperature. The mechanical stiffness of nanothreads is calculated.
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