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.

超润滑是一种超低摩擦状态，将有助于显着减少任何移动机械设备与摩擦相关的能量损失和设备故障。鉴于此类设备的小型化趋势，原子尺度的机械性能研究变得越来越重要。开发具有超润滑性的纳米级设备需要详细了解原子级动态滑动摩擦的基本原理。在这种尺度上，特别是在原子级光滑的表面上，摩擦力由电子和声子激发控制，这可以被视为调节摩擦力的杠杆。该项目的中心目标是通过计算研究动摩擦的机制。明确模拟与界面剪切相关的动摩擦系数需要开发新的原子模拟工具，其中包含声子和电子摩擦耗散机制。使用这些方法，我们将研究明确系统中摩擦能量耗散的基本机制。这将为了解哪种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提供新的见解。我们的见解和模拟方法将为开发允许“打开”和“关闭”摩擦的新系统奠定基础。主持人是计算固态物理、表面化学、电子摩擦建模和机器学习方法方面的专家，这与本提案的研究目标非常吻合。研究人员将把他的研究范围扩展到表面动态过程的模拟、MD 模拟（包括非绝热模拟）和能量耗散。他将进一步加深对动力学机器学习方法开发的了解。这将提高他未来塑造原子界面工程领域的能力。