Physical properties of advanced materials-from the atom to large-scale structures

先进材料的物理特性——从原子到大规模结构

• 批准号: 9385-2010
• 负责人: Lewis, Laurent
• 金额: $ 2.99万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2011
• 资助国家: 加拿大
• 起止时间: 2011-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=474548
• 关键词: Physical; properties; advanced; materials; atom

The general goal of this research proposal is to understand how the atomic-scale structure affects the properties of materials on a larger scale. Because the symmetry of the systems we investigate is low, the traditional tools of solid-state physics can no longer be used or lack the accuracy needed for realistic systems to be dealt with. We thus resort to a variety of computational schemes capable of reproducing the relevant physics of the materials we are interested in, including molecular dynamics, electronic structure methods, Monte Carlo, etc. Computational methods, combined with rapid advances in computer hardware and algorithmics, have reached a state of maturity such that many problems can now be realistically dealt with. Among the problems we will investigate:

这项研究计划的总体目标是了解原子尺度结构如何在更大尺度上影响材料的性质。由于我们研究的系统的对称性很低，传统的固态物理工具不能再使用，或者缺乏处理现实系统所需的精度。因此，我们求助于各种能够再现我们感兴趣的材料的相关物理的计算方案，包括分子动力学，电子结构方法，蒙特卡罗等。计算方法与计算机硬件和算法的快速发展相结合，已经达到了成熟的状态，以至于现在可以实际地处理许多问题。我们将调查的问题包括：