Computational Nano-Engineering for Patterned Magnetic Nanostructures

高能计算纳米工程是一个新兴的研究领域，旨在开发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。正如微制造在20世纪引发了微电子革命一样，纳米精密工程将成为21世纪纳米技术革命的关键。这项技术的一个主要挑战是制造图案化的纳米结构。本研究的目的是开发纳米粒子的多尺度建模和仿真方法。作为一个具有广泛工业影响的原型，我们将把重点放在高密度信息存储设备应用的磁性纳米结构上，在这些应用中，颗粒尺寸分布的控制变得越来越重要，降低介质噪声和提高存储密度的驱动正在将颗粒尺寸推到10 nm以下。我们提出了一项控制磁性薄膜中颗粒尺寸和颗粒尺寸分布的机制的系统研究。我们将使用连续介质理论来模拟由外延、表面应力、表面能、应变能、成分自由能和量子能等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尺度的自组织，以创建具有超细颗粒尺寸和超窄颗粒尺寸分布的磁性薄膜介质。这些模拟工具将使我们能够定量地研究纳米加工过程，特别是预测磁性纳米结构中的颗粒尺寸和颗粒尺寸分布。拟议的项目将为业界提供第一个基于最先进的纳米建模和模拟知识来分析纳米加工过程的理论工具，从而对磁性信息存储纳米技术产生直接影响。该项目将使工程师能够减少或消除开发新的纳米结构材料的昂贵和缓慢的过程。通过拟议的研究，我们将发展计算纳米技术的框架，这将使当前纳米技术挑战的整个光谱受益。该项目将有助于更好地理解在纳米尺度上控制材料结构的基本机制。在该项目下发展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.