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首页> 外文期刊>RSC Advances >Crystal orientation dependence of crack growth and stress evolution in single crystal nickel: a molecular dynamics simulation-based cohesive zone model
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Crystal orientation dependence of crack growth and stress evolution in single crystal nickel: a molecular dynamics simulation-based cohesive zone model

机译：单晶镍中裂纹扩展和应力演化的晶体取向依赖性：基于分子动力学模拟的内聚区模型

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摘要

The crack growth and stress evolution of single crystal nickel under three different crystal orientations (X [100], Y[010], Z[001]; X[110], Y[(1) over bar 10], Z[001]; X[111], Y[(1) over bar 10], Z [(1) over bar(1) over bar2]) were studied by introducing a cohesive zone model (CZM) based on molecular dynamics (MD) simulation. The results indicated that different crystal orientations have significant effect on the fracture mechanisms and stress distribution characteristics. Under the X[100], Y[010], Z[001] orientation, void nucleation and growth was observed during the crack propagation; under the X[110], Y[(1) over bar 10], Z[001] orientation, atomic configurations basically remained unchanged throughout the crack growth, which represented a brittle process; dissimilarly, blunting and slip bands occurred at the front of the crack tip for the X[111], Y[(1) over bar 10], Z[(1) over bar(1) over bar2] orientation. These different mechanisms resulted in different stress distributions along the crack path and crack growth rates. Moreover, based on the calculation of the CZM, the relationship between stress and opening displacement was obtained, which provided useful information for understanding the crystal orientation dependent on the atomic-scale fracture mechanisms and associated mechanical properties.
机译：单晶镍在三种不同晶体取向（X [100]，Y [010]，Z [001]，X [110]，Y [（1）在条形10]，Z [001]上）的裂纹扩展和应力演化;通过引入基于分子动力学（MD）模拟的内聚区模型（CZM），研究了X [111]，Y [（bar 10之上的Y（1），bar [1 bar之上的bar（1））]。结果表明，不同的晶体取向对断裂机理和应力分布特性有显着影响。在X [100]，Y [010]，Z [001]取向下，裂纹扩展过程中观察到了空核和长大。在X [110]，Y [（1）超过第10条]，Z [001]取向下，原子构型在整个裂纹扩展过程中基本保持不变，这代表了脆性过程。与此类似，X [111]，Y [（1）在钢筋10]，Z [（1）在钢筋（1）在bar2]的方向上，裂纹和滑移带出现在裂纹尖端的前端。这些不同的机制导致沿裂纹路径和裂纹扩展速率的应力分布不同。此外，基于CZM的计算，获得了应力与开口位移之间的关系，这为了解依赖于原子尺度断裂机理和相关力学性能的晶体取向提供了有用的信息。

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