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一个分子动力学研究在辐射下二硫化物的缺陷形成和机械行为

Yeran Shi¹, Wan Wang¹, Qing Zhou^1,2

¹State Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P. R. China.

ACS applied materials & interfaces

|May 28, 2024

概括

二硫化物 (MoS2) 显示出对高能辐射的前景. 分子动力学模拟揭示了缺陷形成和恢复机制,指导其在核反应堆和航空航天中的使用.

科学领域:

材料科学材料科学材料科学
纳米技术纳米技术
核工程核工程是指核工程.

背景情况:

二硫化物 (MoS2) 具有用于先进应用的理想性质.
高能辐射环境对材料的完整性构成挑战.
了解MoS2在辐射下的行为对于其部署至关重要.

研究的目的:

在原子辐射下研究多层MoS2的缺陷行为.
分析辐射能量和辐射后回火对MoS2.2的影响.
评估缺陷对机械和 tribological 属性的影响.

主要方法:

用分子动力学模拟来建模MoS2辐射.
模拟追踪了能量转移,结构演变和缺陷集群形成.
在辐射和回火后进行了单轴拉伸和层间剪切试验.

主要成果:

在MoS2中观察到Frenkel缺陷和复杂的缺陷集群在辐射时.
结构损伤在2.5 keV事件动能时达到顶峰,显示出复杂的剂量反应.
在回后,证明了缺陷恢复,并确定了最佳温度.
缺陷演变显著影响MoS2的机械和tribological性能.

结论:

阐明了MoS2中辐射诱导损伤的原子机制.
后回对于恢复结构完整性和机械性能是有效的.
这些发现为MoS2在核反应堆和航空航天中的应用提供了关键指导.

关键词:

烧焦的烧焦方式辐射辐射辐射的辐射.机械行为机械行为分子动力学模拟模拟二硫化物是一种二硫化物.

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