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钻石中的原子磨损机制:表面方向,应力和与吸附分子相互作用的影响

Huong T T Ta¹, Nam V Tran², M C Righi¹

¹Department of Physics and Astronomy, University of Bologna, 40127 Bologna, Italy.

Langmuir : the ACS journal of surfaces and colloids

|September 27, 2023

概括

钻石磨损,即使对比较软的材料,是由碳链脱离驱动的. 压缩应力显著加快了这种原子化的磨损过程,使其在能量上有利.

科学领域:

* 材料科学材料科学
* 部落学 (tribology) 是一个学科.
* 计算化学计算机化学

背景情况:

* 钻石的特殊硬度已经得到了很好的证明.
* 然而,即使在较软的材料上,它的易磨损性也构成了重大挑战.
* 了解钻石磨损的原子机制对于材料应用至关重要.

研究的目的:

* 为了研究钻石磨损的原子化机制.
* 计算钻石磨损所涉及的能量和力量.
* 为了比较不同表面方向和被动化条件的磨损行为.

主要方法:

*使用了第一原则计算.
* 计算了原子磨损的能量和力.
*分析了表面被动效应 (氧,,水).

主要成果:

*确定的主要磨损机制是碳链的脱离.
* 这种机制在氧化钻石和与二氧化相互作用时特别明显.
*发现压力压力极大地有利于磨损,甚至使其在能量上有利.

结论:

*碳链脱落是钻石原子化磨损的关键.
*氧化钻石和与二氧化的相互作用加剧了磨损.
*压缩应力是可以促进钻石磨损的关键因素.

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