纳米接触行为的三维多尺度数值模拟
Multiseale Modeling of Three-dimensional Contacts
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摘要: 应用分子动力学与有限元耦合的桥域多尺度算法,模拟三维刚性球形压头与光滑基体表面的纳米尺度接触行为,并与全原子分子模拟结果比较.考察在一定载荷下的系统弛豫行为、两种模型桥接区位移和应力的连续性、法向力和接触面积随压头位移变化等,结果表明:一定外载荷下,桥域多尺度算法能较快达到平衡状态,且压头的振荡幅度更小,系统初始温度为0 K时该算法的相对误差最小.在准静态加载过程中,该算法能够将原子区的位移、应力等连续的过渡到连续介质区,具有较好的耦合效果;法向力-压头位移和接触半径-压头位移曲线几乎与分子模拟结果重合,表明算法具有较高的计算精度.Abstract: A bridging domain method,in which molecular models and continuum models are coupled,is performed to study threedimensional contact of a rigid spherical tip and a smooth fiat substrate.It is compared with full-atom molecular simulations.We focus on relaxation behavior under a given load,continuity of displacement and stress at bridging domain,normal force and contact radius.It shows that the bridging domain method quickly reaches equilibrium and has weaker oscillations under a given external load.It has small relative errors as initial temperature of system is at 0 K.The bridging domain method can transmit continuously displacement and stress from molecular domain to continuum domain,and has goad coupling effect.Normal force-displacement and contact radius-displacement are nearly coincide with molecular simulations.Its computational accuracy is high.