Alpha钛堆垛层错能的分子动力学计算与影响因素分析  

Molecular-dynamics calculation of stacking-fault energy of alpha titanium and analysis of influencing factors

作　　者：何东 姚路 闵威 王海波 HE Dong;YAO Lu;MIN Wei;WANG Hai-bo(School of Mechanical and Materials Engineering,North China University of Technology,Beijing 100144,China)

机构地区：[1]北方工业大学机械与材料工程学院,北京100144

出　　处：《材料热处理学报》2021年第8期137-143,共7页Transactions of Materials and Heat Treatment

基　　金：国家自然科学基金青年科学基金(51401226);校内毓优人才项目(107051360021XN083/039);市教委基本科研业务费资助项目(110052971803/030);科技创新服务能力建设-基本科研业务费(110052971921/044)。

摘　　要：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/m^(2),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。A supercell atomic model was established for alpha titanium with hexagonal close-packed(hcp)crystal structure.The generalized stacking-fault energy of prismatic and basal slip system of the alpha titanium was calculated by molecular-dynamics method,and the distribution characteristics of generalized stacking-fault energy along different crystal directions were revealed.The effects of different potential functions,boundary conditions and relaxation methods on the calculated results of stacking-fault energy of alpha titanium were compared and analyzed.The results show that the stacking-fault energy of basal and prismatic slip system of the alpha titanium calculated by molecular-dynamics method are 343.63 mJ/m^(2) and 476.95 mJ/m^(2),respectively,which is consistent with the trend of first principle calculation and experimental test results.The choice of potential function has a significant influence on the calculation results of stacking-fault energy;the type of boundary conditions has different requirements on the minimum size of the calculation model and ultimately affects the calculation efficiency.

关 键 词：alpha钛 堆垛层错能 分子动力学 

分 类 号：TG146.2[一般工业技术—材料科学与工程]