NSF/Sandia: Multiple Lattice Kinetic Monte Carlo Method

多晶格动力学蒙特卡罗方法黄汉臣（主要研究者），伦斯勒理工学院摘要本项目旨在发展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，六方密堆积，金刚石立方，体心四方晶系和面心四方晶系结构。这种方法本质上是原子论的，能够在三维空间中表示多晶薄膜，并且能够在销售分钟的时间内跟踪原子运动。此外，该方法在计算机存储器的使用方面将是有效的，使得在个人计算机上模拟亚微米的薄膜是可行的。智力的优点是在一个有效的建模方法的发展，并反映在使建模的多晶材料的大规模在很长一段时间内。这种能力将有利于薄膜材料在其纹理优化方面的设计;这种能力对于科学界和面向使命的国家实验室是必不可少的。本计画也提供研究生教育的机会，而计算方法也将在本科教育的课堂示范中有用

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