文章通过第一性原理计算和基于Tersoff-Brenner势的理论研究,阐明了热效应对carbyne链力学性能的影响.从单键和三键的原子特性得到了carbyne链的力学强度和热学特性.研究发现热波动影响下的单键和三键对carbyne链的热容和热膨胀系数起着至关重要的作用,并得到了室温下的热膨胀系数为+6.85×10-5 K-1.此外,文章还对carbyne链的弹性性质和持续长度的温度依赖性进行了研究,结果表明carbyne链在整个三维空间内膨胀,并且其以 4 个碳原子为基本单位形成carbyne链.计算结果与模拟和实验测量一致,表明利用该方法研究carbyne链力学和热性能可行.
The first-principle computations and a theoretical investigation have been performed to clarify the thermal effect on me-chanical properties of carbyne chain.The study demonstrates the strength and thermal properties of carbyne from the atomic identi-ties of single and triple bonds.The influence of thermal fluctuation on single and triple bonds plays a crucial role in heat capacity and thermal expansion coefficient of carbyne chain,and a positive TEC of +6.85×10-5 K-1 is obtained at room temperature.Mo-reover,the temperature dependence of elastic properties and persistence length of carbyne chain are evaluated,and the results dem-onstrate that carbyne chain expands in the whole 3-D space with four carbon atoms to be the basic unit at high temperature for forming carbyne chain.The results are consistent with the simulations and experimental measurements.The study suggests the pro-posed method could be a general approach to deal with the mechanical and thermal properties of carbyne chain.