分子动力学模拟在复合材料界面研究中的进展

Developments of Molecular Dynamics Simulation for Composites’ Interface

摘要:

对分子动力学和第一性原理的基本理论进行了简介，综述了近年来国内外使用经典分子动力学和第一性原理分子动力学方法对复合材料界面进行模拟研究的进展。分别对界面原子构型、电子结构、相互作用能、应力和载荷传递、界面力学性能参数，以及其变形失效等方面的模拟计算进行了概述，归纳分析了分子动力学模拟所能解决的各类界面问题，并对其应用和发展方向进行了展望

Abstract:

The theory of molecular dynamics and the developments of composites’ interface simulation, which conducted by molecular dynamics method in recent years, are summarized briefly. The modeling and computation of various composite interface problems are reviewed, including atomistic configuration, electron structures, interface interaction energy, stress and load transfer, interface mechanical constants, and the deformation and failure of interface. The interfacial issues which can be solved by molecular dynamics simulation are summed up, and the method’s future application and developments are also anticipated.