百纳米以下压入硬度规律的科学意义和挑战

The significance and challenges on determining the size-effect of indentation hardness at nano-scale

仪器化压入是广泛应用的微/纳米力学测试方法,可靠的百纳米以下压入硬度尺寸效应的规律及其机理是其中尚未完全认识清楚的问题.本文总结了课题组近期在百纳米以下压入硬度的实验和模拟方面的进展:通过精确控制试样晶向状态和表面粗糙度,表征压头尖端曲率,在大规模分子模拟中引入压头曲率参数,实现了实验和模拟的衔接和相互校核,获得了可靠的百纳米以下的压入硬度规律,并揭示了两种相反的尺寸效应的机理,即常规的随压入深度减小而增大的硬度尺寸效应来源于压头下方材料中位错的形核和传播,而与压入初始阶段的相反尺寸效应来源于压头尖端曲率和材料弹性行为之间的耦合效应;针对压入过程中的位错演化,系统对比了分子动力学和分子静力学的结果可靠性和计算效率与弛豫时间和能量收敛精度参数的关系,提出了选取模拟方法和模拟参数的依据.

Instrumented indentation is a method that has been widely used to obtain material properties at micro and nano scale, yet creditable indentation size effect at real nano-scale and its mechanism are still unsolved. This paper summarizes our recent work on progresses in experimental and simulation approaches to this problem. By confirming the crystalline orientations and the surface roughness of the sample, obtaining the tip radius of the indenters, as well as considering tip radius in large-scale molecular simulation, the gap between the experiment and simulation results is bridged, and these two results can be cross verified with each other, which leads to a reliable hardness trend over the indentation depth at nano-scale. Two opposite size effects are observed, and their different mechanisms are revealed, as the conventional size effect results from the plastic behavior such as dislocation nucleation and propagation in the sample beneath the indenter, while the initial reverse size effect is due to the combined effect of the indenter roundness and elastic behavior of the material. Systematic investigation on the efficiency and fidelity of MD and MS is carried out, on problem of the dislocation evolution during indentation, the influence of the relaxation time and convergence resolution on the load curve and dislocation patterns are studied, and suggestion on choice of two simulation methods and the relaxation time and convergence resolution are given.