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.

超润滑性是一种超低摩擦的状态，将有助于显著减少与摩擦相关的能量损失和任何移动机械装置的装置故障。鉴于这种设备的微型化趋势，在原子尺度上研究机械性能变得越来越重要。开发纳米级器件表现出超润滑性需要详细了解的基本原则，在原子尺度上动态滑动摩擦。在这个尺度上，特别是在原子级光滑的表面上，摩擦由电子和声子激发控制，这可以被视为调节摩擦的杠杆。这个项目的主要目的是通过计算研究动态摩擦的机制。显式模拟与界面剪切的动态摩擦系数需要开发新的原子模拟工具，将声子和电子摩擦耗散机制。利用这些方法，我们将研究明确定义的系统中摩擦能量耗散的基本机制。这将提供新的见解，摩擦效应占主导地位的系统和实验可控的环境条件下。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的专家，这与本提案的研究目标非常一致。研究人员将扩展他的研究组合，以模拟表面的动态过程，MD模拟，包括非绝热模拟，和能量耗散。他将进一步了解动态ML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。