Carbyne链力学性能的热依赖性  

Mechanical Properties of Carbyne Chain Dependence on Thermal Effect

作　　者：贺言 罗思林 许华慨 HE Yan;LUO Silin;XU Huakai(College of Science,Guangdong University of Petrochemical Technology,Maoming 525000,China)

机构地区：[1]广东石油化工学院理学院,广东茂名525000

出　　处：《广东石油化工学院学报》2023年第6期76-80,87,共6页Journal of Guangdong University of Petrochemical Technology

基　　金：广东省基础与应用基础研究基金项目(2022A1515010989);广东省普通高校重点领域专项(2022ZDZX3015);广东石油化工学院人才引进项目(2018rc46)。

摘　　要：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 mechanical properties of carbyne chain.The study demonstrates the strength and thermal properties of carbyne from the atomic identities 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.Moreover,the temperature dependence of elastic properties and persistence length of carbyne chain are evaluated,and the results demonstrate 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 proposed method could be a general approach to deal with the mechanical and thermal properties of carbyne chain.

关 键 词：carbyne链 力学和热学性质 热膨胀系数 

分 类 号：O561[理学—原子与分子物理]