基于修正球形双晶模型的金属Al晶界能分子动力学计算

发布时间：2018-11-10 21:00

【摘要】：通过删除晶界处不合理原子,修正可计算任意晶界能量的球形双晶模型,并将修正模型应用于计算金属Al中3类典型晶界的晶界能,分析模型的合理性和晶界能的晶界空间取向参数相关性。?011?对称倾斜晶界的计算结果表明:修正模型所构造的晶界结构更加稳定,所得晶界能与块状模型结果吻合更好。?001?扭转晶界和?011?非对称倾斜晶界的结果分别表明:取向差轴固定时,晶界能整体上随取向差角和晶界面倾斜角的增大而升高。综合上述3类晶界结果可知,晶界能与重位因子间不存在特定的相关性,不能基于重位因子预测晶界能的相对大小。
[Abstract]:By removing unreasonable atoms at grain boundary, the spherical double crystal model, which can calculate arbitrary grain boundary energy, is modified. The modified model is applied to calculate the grain boundary energy of three kinds of typical grain boundaries in metal Al. The rationality of the model and the correlation of grain boundary spatial orientation parameters of grain boundary energy. The calculated results of symmetrical inclined grain boundary show that the structure of grain boundary is more stable by the modified model, and the obtained grain boundary energy is in better agreement with that of the block model. Twist the grain boundary and? 011? The results of asymmetric inclined grain boundaries show that the grain boundary energy increases with the increase of the orientation difference angle and the tilt angle of the crystal interface when the orientation difference axis is fixed. According to the results of the above three types of grain boundaries, there is no specific correlation between the grain boundary energy and the re-location factors, and the relative magnitude of the grain boundary energy cannot be predicted based on the re-location factors.
【作者单位】：中南大学材料科学与工程学院;中南大学有色金属材料科学与工程教育部重点实验室;中南大学有色金属先进结构材料与制备协同创新中心;
【基金】：国家自然科学基金资助项目(51271204) 国家重点基础研究发展计划资助项目(2012CB619500)
【分类号】：TG146.21

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