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

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结构。这种方法本质上将是原子性的，能够在三个维度上代表多晶薄膜，并且能够在分钟的时间销售中跟踪原子运动。此外，该方法将在计算机内存的使用方面有效，这使得在个人计算机上模拟子微米的薄膜是可行的。智力优点在于开发有效的建模方法，反映在长期内实现大规模的多晶材料的建模。这种能力将从其质地优化方面受益于薄膜材料的设计；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，计算方法也将在课堂上有用