NSF/Sandia: Multiple Lattice Kinetic Monte Carlo Method

摘要本项目旨在建立一种模拟常见晶体结构薄膜的数值方法，包括面心立方结构、体心立方结构、六边形闭包结构、金刚石立方结构、体心四边形结构和面心四边形结构。这种方法本质上是原子的，能够在三维空间中表示多晶薄膜，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存储器，使在个人计算机上模拟亚微米薄膜成为可能。智力上的优点在于开发了一种高效的建模方法，并反映在能够长时间大规模地建模多晶材料上。这种能力将有利于薄膜材料的结构优化设计；这种能力对科学界和面向任务的国家实验室是必不可少的。本课题也为研究生教育提供了机会，其计算方法也可用于本科教育的课堂演示

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