论文标题
原子量表对单层1T二烷二硫化物的机械特征的见解：一项分子动力学研究
Atomic Scale Insights Into The Mechanical Characteristics of Monolayer 1T-Titanium Disulphide: A Molecular Dynamics Study
论文作者
论文摘要
在这项工作中，我们使用经典的分子动力学模拟了原始的原始响应和断裂行为，并缺陷单层1T二烷二硫化物。我们研究了扶手椅和曲折方向上温度，应变率和缺陷比对单轴拉伸性能的影响。我们发现单层TIS2显示出各向同性单轴拉伸性能，除了在锯齿方向上比扶手椅方向更大的故障菌株。我们还观察到最终拉伸强度，失败应变和杨氏模量与温度和缺陷比的负相关。结果描述了应变率对单层TIS2的杨氏模量没有影响，但是较高的应变率会导致更高的最终拉伸强度和衰竭应变。
In this work, we report on the mechanical responses and fracture behavior of pristine and defected monolayer 1T-Titanium Disulfide using classical molecular dynamics simulation. We investigated the effect of temperature, strain rate and defect ratio on the uniaxial tensile properties in both armchair and zigzag direction. We found that monolayer TiS2 shows isotropic uniaxial tensile properties except for failure strain which is greater in zigzag direction than armchair direction. We also observed a negative correlation of ultimate tensile strength, failure strain and young's modulus with temperature and defect ratio. Results depicts that strain rate has no effect on the young's modulus of monolayer TiS2 but higher strain rate results in higher ultimate tensile strength and failure strain.
