Slow dynamics modeling of nano-scaled materials deformation

我们开发了纳米尺度材料慢动力学的建模方法，并将其应用于实际的慢动力学问题，证实了其有效性。我们实现了以下六个目标。(1)加速分子动力学建模理论的发展(2)多复制分子动力学模拟代码的开发(3)改进的加速分子动力学方法（自适应boost法）的发展(4)纳米晶金属变形机理的认识(5)金属玻璃体系中局部原子结构与局部力学性能关系的认识(6)位错-溶质原子耦合动力学的建模。

We developed modeling methods for nanoscale slow dynamics in materials and confirmed its availability by applying them to actual slow dynamics problems. We achieved the following six objectives.(1) Development of accelerated moleculardynamics modeling theory(2) Development of multi-replica molecular dynamics simulation code(3) Development of improved accelerated molecular dynamics method (adaptive boost method)(4) Understanding of deformation mechanism of nanocrystalline metals(5) Understanding of relation between local atomic structure and local mechanical properties in metallic glass systems(6) Modeling of dislocation -solute atom coupling dynamics.