拉伸条件下Cu100-xNix局部结构演化分子动力学研究

The Local Structural Evolution of Cu_(100-x)Ni_x during Tensile Deformation:A Molecular Dynamics Study

利用分子动力学模拟研究Cu_(100-x)Ni_x(x=5,10和15)纳米杆单向拉伸过程,比较分析了不同Ni含量对应力-应变关系的影响,并且应用HA键对指数方法对重要应变处的结构进行了分析。模拟结果显示,Ni含量增加对最大应力影响不大,其影响主要发生在拉伸后期,使应力下降更加迅速。拉伸过程中,主要的键对指数是1441、1661和1551。1551指数含量减少使得1441和1661指数含量升高,导致了应力值升高;反之亦然。Ni含量越大,对于成键总量变化影响也越大。

The deformation of CUl00-xNix under uniaxial tension has been conducted by using molecular dynamics （MD） simulations. The influence of Ni content on the stress-strain curve is analyzed, and the Honeycutt-Andersen pair analysis （HA） is calculated to determine structure on the key point of strain-stress curves. The result shows that the Ni content does not have effect on the maximum stress, but it has effect on stress fluctuation at the end of simulation. The main bond pairs are 1441,1661 and 1551 during the tension simulation. The decrease of 1551 leds to the 1441 and 1661 increasing. The Ni contends has effect on the total number of boned pairs, which influences the stress.