Alpha钛堆垛层错能的分子动力学计算与影响因素分析
Transactions of Materials and Heat Treatment（2021）
Abstract
针对密排六方晶体结构的alpha钛,建立超胞原子模型,采用分子动力学方法,计算了其柱面、基面的广义层错能,揭示了广义层错能沿不同晶向的分布特征,对比分析了不同势函数、边界条件、驰豫方法等因素对alpha钛层错能计算结果的影响.结果 表明:基于分子动力学方法计算的alpha钛基面、柱面层错能分别为343.63和476.95 mJ/m2,与第一性原理计算和实验测试结果的趋势吻合;势函数的选择对堆垛层错能的计算结果有着显著的影响;边界条件的类型对计算模型最小尺寸有着不同要求并最终影响计算效率的高低.
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