Haider A S M Redwan, Hezam Ahmad Fatehi Ali Mohammed, Islam Md Akibul, Arafat Yeasir, Ferdaous Mohammad Tanvirul, Salehin Sayedus, Karim Md Rezwanul
Depatment of Mechanical and Production Engineering, Islamic University of Technology, Gazipur, Bangladesh.
Department of Mechanical and Industrial Engineering, University of Toronto, Toronto, Canada.
J Mol Model. 2024 Feb 28;30(3):86. doi: 10.1007/s00894-024-05883-7.
In this study, we investigated the mechanical responses of molybdenum ditelluride (MoTe) using molecular dynamics (MD) simulations. Our key focus was on the tensile behavior of MoTe with trigonal prismatic phase (2H-MoTe) which was investigated under uniaxial tensile stress for both armchair and zigzag directions. Crack formation and propagation were examined to understand the fracture behavior of such material for varying temperatures. Additionally, the study also assesses the impact of temperature on Young's modulus and fracture stress-strain of a monolayer of 2H-MoTe.
The investigation was done using molecular dynamics (MD) simulations using Stillinger-Weber (SW) potentials. The tensile behavior was simulated for temperature for 10 K and then from 100 to 600 K with a 100-K interval. The crack propagation and formation of 10 K and 300 K 2H-MoTe for both directions at different strain rates was analyzed using Ovito visualizer. All the simulations were conducted using a strain rate of 10 ps. The results show that the fracture strength of 2H-MoTe in the armchair and zigzag direction at 10 K is 16.33 GPa (11.43 N/m) and 13.71429 GPa (9.46 N/m) under a 24% and 18% fracture strain, respectively. The fracture strength of 2H-MoTe in the armchair and zigzag direction at 600 K is 10.81 GPa (7.56 N/m) and 10.13 GPa (7.09 N/m) under a 12.5% and 12.47% fracture strain, respectively.
在本研究中，我们使用分子动力学（MD）模拟研究了二碲化钼（MoTe）的力学响应。我们主要关注具有三角棱柱相（2H-MoTe）的MoTe的拉伸行为，在单轴拉伸应力下对其扶手椅方向和锯齿方向进行了研究。研究了裂纹的形成和扩展，以了解这种材料在不同温度下的断裂行为。此外，该研究还评估了温度对单层2H-MoTe的杨氏模量和断裂应力-应变的影响。
使用Stillinger-Weber（SW）势的分子动力学（MD）模拟进行研究。对温度为10 K以及随后从100到600 K、间隔为100 K的情况模拟拉伸行为。使用Ovito可视化器分析了10 K和300 K的2H-MoTe在不同应变率下两个方向的裂纹扩展和形成。所有模拟均使用10 ps的应变率进行。结果表明，在10 K时，2H-MoTe在扶手椅方向和锯齿方向的断裂强度分别为16.33 GPa（11.43 N/m）和13.71429 GPa（9.46 N/m），断裂应变分别为24%和18%。在600 K时，2H-MoTe在扶手椅方向和锯齿方向的断裂强度分别为10.81 GPa（7.56 N/m）和10.13 GPa（7.09 N/m），断裂应变分别为12.5%和12.47%。
