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arXiv 0810.1713cond-mat.mtrl-sci
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对势与多体势对纳米压痕弹塑性行为的影响

Pair vs many-body potentials: influence on elastic and plastic behavior in nanoindentation

Gerolf Ziegenhain, Alexander Hartmaier, Herbert M. Urbassek

摘要:

分子动力学模拟可以给出纳米压痕实验中发生的过程的原子信息。特别地,可以研究位错环的成核、它们的生长、相互作用和运动。我们调查如何现实的原子间的潜力,以描述这些复杂的过程的模拟。具体来说,我们研究纳米压痕到铜单晶。我们将基于嵌入原子方法类型的现实多体相互作用势的模拟与两个简单对势(Lennard-Jones势和Morse势)进行了比较。我们发现,定性的纳米压痕的许多方面是相当好地再现由简单的对电位:弹性制度,临界应力和压痕深度屈服,依赖于晶体取向,甚至硬度的水平。对势预测的定量缺陷可以追溯到:(i)对势原则上不能模拟立方晶体的弹性各向异性;(ii)作为对势的主要缺点,我们确定了稳定堆垛层错能的严重低估。因此,这些潜在的预测形成太大的位错环,过快膨胀的局部,太少的交叉滑移,并因此严重高估加工硬化。

英文摘要:

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate how realistic the interatomic potentials underlying the simulations have to be in order to describe these complex processes. Specifically we investigate nanoindentation into a Cu single crystal. We compare simulations based on a realistic many-body interaction potential of the embedded-atom-method type with two simple pair potentials, a Lennard-Jones and a Morse potential. We find that qualitatively many aspects of nanoindentation are fairly well reproduced by the simple pair potentials: elastic regime, critical stress and indentation depth for yielding, dependence on the crystal orientation, and even the level of the hardness. The quantitative deficits of the pair potential predictions can be traced back (i) to the fact that the pair potentials are unable in principle to model the elastic anisotropy of cubic crystals; (ii) as the major drawback of pair potentials we identify the gross underestimation of the stable stacking fault energy. As a consequence these potentials predict the formation of too large dislocation loops, the too rapid expansion of partials, too little cross slip and in consequence a severe overestimation of work hardening.

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