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Effects of Defect and Temperature on the Mechanical Performance of WS2: A Multiscale Analysis
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-01-20 , DOI: 10.1021/acs.jpcc.0c09897 Hongyu Tang 1 , Dong Hu 1 , Zhen Cui 1 , Huaiyu Ye 2, 3 , Guoqi Zhang 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-01-20 , DOI: 10.1021/acs.jpcc.0c09897 Hongyu Tang 1 , Dong Hu 1 , Zhen Cui 1 , Huaiyu Ye 2, 3 , Guoqi Zhang 1
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This paper analyzes the mechanical properties of tungsten disulfide (WS2) by means of multiscale simulation, including density functional theory (DFT), molecular dynamic (MD) analysis, and finite element analysis (FEA). We first conducted MD analysis to calculate the mechanical properties (i.e., Young’s modulus and critical stress) of WS2. The influence of different defect types (i.e., point defects and line defects) on the mechanical properties are discussed. The results reveal that WS2 has a high Young’s modulus and high critical stress. Next, the effects of defect density and temperature on the mechanical properties of the material were analyzed. The results show that a lower defect density results in improved performance and a higher temperature results in better ductility, which indicate that WS2 can potentially be a strain sensor. Based on this result, FEA was employed to analyze the WS2 stress sensor and then fabricate and analyze the device for benchmarking. It is found that the FEA model proposed in this work can be used for further optimization of the device. According to the DFT results, a narrower band gap WS2 is found with the existence of defects and the applied strain. The proposed multiscale simulation method can effectively analyze the mechanical properties of WS2 and optimize the design. Moreover, this method can be extended to other 2D/nanomaterials, providing a reference for a rapid and effective systematic design from the nanoscale to macroscale.
中文翻译：
缺陷和温度对WS 2力学性能的影响：多尺度分析
本文通过多尺度模拟，包括密度泛函理论（DFT），分子动力学（MD）分析和有限元分析（FEA），分析了二硫化钨（WS 2）的力学性能。我们首先进行了MD分析，以计算WS 2的机械性能（即，杨氏模量和临界应力）。讨论了不同缺陷类型（即点缺陷和线缺陷）对机械性能的影响。结果表明，WS 2具有高的杨氏模量和高的临界应力。接下来，分析了缺陷密度和温度对材料力学性能的影响。结果表明，较低的缺陷密度可改善性能，而较高的温度可改善延展性，这表明WS 2可能是应变传感器。基于此结果，FEA被用于分析WS 2应力传感器，然后制造和分析用于基准测试的设备。发现这项工作中提出的FEA模型可用于进一步优化设备。根据DFT结果，窄带隙WS 2发现存在缺陷和施加的应变。提出的多尺度仿真方法可以有效地分析WS 2的力学性能并优化设计。而且，该方法可以扩展到其他2D /纳米材料，为从纳米尺度到宏观尺度的快速有效的系统设计提供参考。
更新日期：2021-02-04
中文翻译：
缺陷和温度对WS 2力学性能的影响：多尺度分析
本文通过多尺度模拟，包括密度泛函理论（DFT），分子动力学（MD）分析和有限元分析（FEA），分析了二硫化钨（WS 2）的力学性能。我们首先进行了MD分析，以计算WS 2的机械性能（即，杨氏模量和临界应力）。讨论了不同缺陷类型（即点缺陷和线缺陷）对机械性能的影响。结果表明，WS 2具有高的杨氏模量和高的临界应力。接下来，分析了缺陷密度和温度对材料力学性能的影响。结果表明，较低的缺陷密度可改善性能，而较高的温度可改善延展性，这表明WS 2可能是应变传感器。基于此结果，FEA被用于分析WS 2应力传感器，然后制造和分析用于基准测试的设备。发现这项工作中提出的FEA模型可用于进一步优化设备。根据DFT结果，窄带隙WS 2发现存在缺陷和施加的应变。提出的多尺度仿真方法可以有效地分析WS 2的力学性能并优化设计。而且，该方法可以扩展到其他2D /纳米材料，为从纳米尺度到宏观尺度的快速有效的系统设计提供参考。
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