NSF/Sandia: Multiple Lattice Kinetic Monte Carlo Method

多晶格动力学蒙特卡罗方法伦斯勒理工学院黄汉臣(首席研究员)本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、钻石立方、体心四方和小面中心四方结构。这种方法本质上是原子化的，能够在三维上表示多晶薄膜，并且能够跟踪原子在几分钟内的运动。此外，该方法将有效地使用计算机存储器，使得在个人计算机上模拟亚微米薄膜是可行的。智能的优点在于开发了一种高效的建模方法，并反映在能够在很长一段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至关重要。该项目也为研究生教育提供了一个机会，计算方法也将在本科教育的课堂演示中使用

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