数学与系统科学研究院

计算数学所学术报告会

报告人：       Prof. Xiantao Li

                 University of Minnesota, USA

报告题目：

Boundary Conditions for Molecular Dynamics

报告摘要：

  Abstract At the atomic scale, crystalline solids can be modelled by Molecular dynamics (MD), which provides a very useful tool to study crystal structure and defect dynamics. MD simulations can be conducted either in isolation, with some experimental loading condition applied to its boundary, or they can be coupled with a continuum model replacing all the atoms outside of the atomistic region. In both cases, a key issue is to eliminate the reflection of phonons at the boundary or the continuum/atomistic interface. I will present a variational formulation for constructing boundary conditions that suppress phonon reflections. Local boundary conditions, which are practical for computational purpose, are obtained from this formulation. A few examples, including 1D chain, 2D triangular lattice, 3D BCC lattice and Graphene (complex lattice) will be given. Finally we apply these boundary conditions to fracture simulations.

报告时间： 2005年7月7日(周四) 下午4:00--5:00

报告地点：科技综合楼三层311报告厅

          欢迎大家参加!