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原子薄的MoTe₂的温度依赖性故障

A S M Redwan Haider¹, Ahmad Fatehi Ali Mohammed Hezam¹, Md Akibul Islam²

¹Depatment of Mechanical and Production Engineering, Islamic University of Technology, Gazipur, Bangladesh.

Journal of molecular modeling

|February 27, 2024

概括

这项研究使用了分子动力学模拟来分析二化 (MoTe2) 的机械特性. 结果显示,温度对MoTe2有很大的影响.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
计算材料科学科学计算材料科学

背景情况:

二甲化物 (MoTe2) 是一种2D材料,在电子和机械方面具有潜在的应用.
了解其机械性能,特别是在拉力应力和不同温度下,对于其实际使用至关重要.
这项研究重点关注三角镜相 (2H-MoTe2).

研究的目的:

通过分子动力学 (MD) 模拟来研究2H-MoTe2的机械反应和拉伸行为.
在不同温度下,在扶手椅和齐克扎克方向的单轴拉伸应力下检查裂纹形成和传播.
评估温度对模和断裂应力-张力关系的影响.

主要方法:

使用斯蒂林格-韦伯 (SW) 电位的分子动力学 (MD) 模拟.
在10K至600K的温度下进行的模拟,每隔100K的时间间隔.
在各种应变速率 (10^-4 ps^-1) 下使用Ovito可视化器分析裂纹形成和传播.

主要成果:

在10K时,2H-MoTe2的断裂强度为16.33 GPa (扶手椅) 和13.71 GPa (齐格扎格).
在600K时,断裂强度降至10.81GPa (扶手椅) 和10.13GPa (齐格扎格).
温度显著影响骨折应变和机械强度,无论是扶手椅还是齐克扎克方向.

结论:

2H-MoTe2的机械强度和断裂行为对温度非常敏感.
扶手椅方向的拉伸应力通常会导致较高的骨折强度,而不是齐克扎克方向.
模拟MD提供了对2DMoTe2.2.温度依赖的机械性能有价值的见解.

关键词:

两维材料是二维材料.断裂力学断裂力学断裂力学分子动力学 (MD) 是指分子动力学二化物 (MoTe2) 是一种二化物.斯蒂林格韦伯 (SW) 的潜力

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