NSF/Sandia: Multiple Lattice Kinetic Monte Carlo Method

NSF/Sandia：多晶格动力学蒙特卡罗方法

• 批准号: 0625602
• 负责人: Hanchen Huang
• 金额: $ 25.01万
• 依托单位: Rensselaer Polytechnic Institute
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-10-01 至 2009-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0625602&HistoricalAwards=false
• 关键词: NSF; Sandia; Multiple; Lattice; Kinetic

Multiple-Lattice Kinetic Monte Carlo MethodHanchen Huang (Principal Investigator), Rensselaer Polytechnic InstituteAbstractThis project aims to develop a numerical method to simulate thin films of common crystal structures, including face-centered-cubic, body-centered-cubic, hexagonal-closed-packed, diamond cubic, and body-centered-tetragonal and facet-centered-tetragonal structures. This method will be atomistic in nature, capable of representing polycrystalline thin films in three dimensions, and capable of tracking atomic motions over the time sale of minutes. Further, the method will be efficient in the usage of computer memory, making it feasible to simulate thin films of sub microns on a personal computer. The intellectual merit is in the development of an efficient modeling approach, and is reflected in enabling the modeling of polycrystalline materials of large scale over long time period. This capability will benefit the design of thin film materials in terms of their texture optimization; such capability is essential to the scientific community and to mission oriented national laboratories. This project also provides an opportunity of graduate education, and the computational method will also be useful in class demonstration of undergraduate education

多晶格动力学蒙特卡罗方法黄汉辰（主要研究员），伦斯勒理工学院摘要该项目旨在开发一种数值方法来模拟常见晶体结构的薄膜，包括面心立方、体心立方、六方密排、金刚石立方结构、体心四方结构和面心四方结构。这种方法本质上是原子的，能够在三个维度上表示多晶薄膜，并且能够在几分钟的时间内跟踪原子运动。此外，该方法将有效地利用计算机内存，使得在个人计算机上模拟亚微米薄膜成为可能。智力优势在于开发有效的建模方法，并体现在能够在长时间内对大规模多晶材料进行建模。这种能力将有利于薄膜材料的纹理优化设计；这种能力对于科学界和以任务为导向的国家实验室至关重要。该项目还提供了研究生教育的机会，计算方法也将在本科教育的课堂演示中发挥作用