The habit plane of 〈a〉-type dislocation loops in α-zirconium: an atomistic study

We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane , consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops.本研究同时采用位错能模型与分子动力学（MD）模拟，探究〈a〉型位错环的惯习面；同时开展级联碰撞模拟，以研究辐照对该类位错环的影响。在分子动力学模拟中，我们于理想棱柱面上人工构建空位环与间隙环，随后在弛豫阶段中，这些位错环会重取向至其优先惯习面。极射赤平投影的统计结果表明，该类位错环的优先惯习面与棱柱面极为接近，这与已有文献中的实验数据相符。本研究同时证实，柏格斯矢量（Burgers vector）与位错环所在平面的夹角，可作为判别〈a〉型位错环稳定性的有效参数。