Computational Nano-Engineering for Patterned Magnetic Nanostructures

计算纳米工程是一个新兴的研究领域，旨在发展纳米级建模和仿真方法，以实现和加速功能纳米级器件和系统的设计和开发。正如微加工技术在20世纪引发了微电子技术革命一样，纳米精密工程将成为21世纪纳米技术革命的关键。该技术的一个主要挑战是如何制造有图案的纳米结构。提出的研究目标是发展纳米图案的多尺度建模和仿真方法。作为一个具有全面工业影响的原型例子，我们将专注于高密度信息存储设备应用的磁性纳米结构的纳米化，其中晶粒尺寸分布的控制变得越来越重要，并且对降低介质噪声和增加存储密度的驱动正在推动晶粒尺寸低于10纳米范围。我们提出了一个系统的机制，控制晶粒尺寸和晶粒分布的磁性薄膜。我们将使用连续统理论来模拟由外延、表面应力、表面能、应变能、成分自由能和量子能的竞争机制决定的长度尺度。我们将开发动力学蒙特卡罗和量子模拟来模拟纳米级自组织，以创建具有超细晶粒尺寸和超窄晶粒尺寸分布的磁性薄膜介质。模拟工具将使我们能够定量地研究纳米制造过程，特别是预测磁性纳米结构中的晶粒尺寸和晶粒尺寸分布。该提议的项目将通过为工业界提供基于纳米尺度建模和仿真的最新知识来分析纳米制造过程的第一个理论工具，对磁性信息存储纳米技术产生直接影响。这个项目将允许工程师减少或消除开发新的纳米结构材料的昂贵和缓慢的过程。通过提出的研究，我们将开发计算纳米图形技术的框架，这将有利于当前纳米技术挑战的整个频谱。该项目将有助于更好地理解纳米尺度下控制材料结构的基本机制。本项目开发的动力学蒙特卡罗模拟和量子模拟方法将对纳米器件的设计和制造具有深远的意义。

0085569GaoComputational nano-engineering is an emerging field of research aimed at developing nanoscale modeling and simulation methods to enable and accelerate the design and development of functional nanometer-scale devices and systems. Just as microfabrication has led to microelectronics revolution in the 20th century, nano-precision engineering will be a key to the nanotechnology revolution in the 21st century. A major challenge in this technology is to fabricate patterned nanostructures. The objective of the proposed research is to develop multiscale modeling and simulation methods for nanopatterning. As a prototype example with comprehensive industrial impact, we will focus our efforts on nanopatterning of magnetic nanostructures for high-density information storage device applications where the control of grain size distribution is becoming increasingly important, and the drive for decreased media noise and increased storage density is pushing the grain size below the 10 nm regime.We propose a systematic study of the mechanisms that control the grain size and grain size distribution in magnetic thin films. We will use continuum theories to model the length scales determined by competing mechanisms of epitaxy, surface stress, surface energy, strain energy, compositional free energy and quantum energy. We will develop kinetic Monte Carlo and quantum simulations to simulate nanoscale self-organization for creating magnetic thin film media with ultra-fine grain sizes and ultra-narrow grain size distributions. The simulation tools will allow us to quantitatively investigate nanofabrication processes, and in particular, to predict the grain size and grain size distribution in magnetic nanostructures.The proposed project will have immediate impact on the magnetic information storage nanotechnology by providing industry with the first theoretical tool to analyze nanofabrication processes based on the state-of-the-art knowledge of nanoscale modeling and simulation. This project will allow engineers to reduce or eliminate costly and slow processes of developing new nanostructured materials. Through the proposed research, we will develop the framework of computational nanopatterning technology which will benefit the whole spectrum of current nanotechnology challenges. This project will lead to better understanding of the basic mechanisms that control the structuring of materials at the nanometer scale. The Kinetic Monte-Carlo simulation and quantum simulation methods developed under this project will have far-reaching significance for the design and manufacturing of nanodevices.