Atomic-scale design of superlubricity of carbon nanostructures on metallic substrates

金属基底上碳纳米结构超润滑性的原子尺度设计

• 批准号: EP/Y024923/1
• 负责人: Reinhard J. Maurer
• 金额: $ 23.84万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Fellowship
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FY024923%2F1
• 关键词: Atomic; scale; design; superlubricity; carbon

Superlubricity, a state of ultra-low friction, will facilitate a significant reduction of friction-related energy loss and device failure of any moving mechanical device. Given the trend towards miniaturisation of such devices, studies of mechanical properties at atomic scales become ever more important. Developing nanoscale devices exhibiting superlubricity requires a detailed understanding of the fundamental principles governing dynamic sliding friction at an atomic scale. At this scale, particularly at atomically smooth surfaces, friction is governed by electronic and phononic excitations, which may be seen as levers to regulate friction. The central aim of this project is to computationally investigate the mechanisms of dynamic friction. Explicitly simulating the dynamic friction coefficient associated with interfacial shear requires the development of new atomistic simulation tools that incorporate phononic and electronic frictional dissipation mechanisms. Using these methods, we will study the fundamental mechanisms of frictional energy dissipation in well-defined systems. This will provide new insights into which frictional effects dominate for which system and under which experimentally controllable environment conditions. Our insights and simulation methods will build the groundwork to develop new systems that allow switching friction "on" and "off". The host is an expert on computational solid-state physics, surface chemistry, modelling of electronic friction and machine learning methods, which ideally aligns with the research goals of this proposal. The researcher will extend his research portfolio to the simulation of dynamic processes at surfaces, MD simulation including non-adiabatic simulations, and energy dissipation. He will further his knowledge on the development of ML methods for dynamics. This will boost his future ability to shape the field of atomistic interface engineering.

超低摩擦状态的超级润滑性将有助于大大减少与摩擦相关的能量损失和任何移动机械装置的设备故障。鉴于这种设备的微型化趋势，对原子量表的机械性能的研究变得越来越重要。开发表现出高级润滑性的纳米级设备需要详细了解原子量规模的动态滑动摩擦的基本原理。在这种尺度上，尤其是在原子光滑的表面上，摩擦受电子和语音激发的控制，可以看作是调节摩擦的杠杆。该项目的核心目的是计算研究动态摩擦的机制。明确模拟与界面剪切相关的动态摩擦系数，需要开发新的原子模拟工具，以结合语音和电子摩擦耗散机制。使用这些方法，我们将研究定义明确的系统中摩擦能量耗散的基本机制。这将提供新的见解，摩擦效应在哪种系统以及在哪种实验可控环境条件下占主导地位。我们的见解和仿真方法将建立基础，以开发新的系统，以使摩擦“ ON”和“ OFF”开关。宿主是计算固态物理学，表面化学，电子摩擦和机器学习方法的建模的专家，理想情况下与该建议的研究目标保持一致。研究人员将将其研究组合扩展到在表面上的动态过程，包括非绝热模拟和能量耗散的MD模拟的模拟。他将进一步了解ML动力学方法的发展。这将提高他未来塑造原子界面工程领域的能力。