何东,姚路,闵威,王海波

• 1:北方工业大学机械与材料工程学院

摘要(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/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。

关键词(KeyWords)： alpha钛;堆垛层错能;分子动力学

Abstract:

Keywords:

基金项目(Foundation): 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)

作者(Author): 何东,姚路,闵威,王海波

DOI: 10.13289/j.issn.1009-6264.2021-0100

参考文献(References)：

• [1]Lu K.The future of metals[J].Science,2010,328(5976):319-320．
• [2]黄朝，文葛鹏，赵永庆，等．低温钛合金的研究进展[J]．稀有金属材料与工程，2016,45(1):254-260.HUANG Zhao,WEN Ge-peng,ZHAO Yong-qing,et al.Research progress in titanium alloys at cryogenic temperatures[J].Rare Metal Materials and Engineering,2016,45(1):254-260．
• [3]Kwas'niak P,S'piewak P,Garbacz H,et al.Plasticity of hexagonal systems:Split slip modes and inverse Peierls relation inα-Ti[J].Physical Review B,2014,89(14):144105．
• [4]Sandl9bes S,Friák M,Zaefferer S,et al.The relation between ductility and stacking fault energies in Mg and Mg-Y alloys[J].Acta Materialia,2012,60(6):3011-3021．
• [5]Salloom R,Banerjee R,Srinivasan S G.Effect ofβ-stabilizer elements on stacking faults energies and ductility ofα-titanium using first-principles calculations[J].Journal of Applied Physics,2016,120(17):5105-5112．
• [6]Zhao B,Huang P,Zhang L,et al.Temperature effect on stacking fault energy and deformation mechanisms in titanium and titaniumaluminium alloy[J].Scientific Reports,2020,10(1):3086-3091．
• [7]Ghazisaeidi M,Trinkle D R.Core structure of a screw dislocation in Ti from density functional theory and classical potentials[J].Acta Materialia,2012,60(3):1287-1292．
• [8]Guo Z,Miodownik A P,Saunders N,et al.Influence of stacking-fault energy on high temperature creep of alpha titanium alloys[J].Scripta Materialia,2006,54(12):2175-2178．
• [9]Plimpton S.Fast parallel algorithms for short-range molecular dynamics[J].Journal of Computational Physics,1995,117(1):1-19．
• [10]Namakian R,Voyiadjis G Z,Kwa s'niak P.On the slip and twinning mechanisms on first order pyramidal plane of magnesium:Molecular dynamics simulations and first principal studies[J].Materials and Design,2020,191(10):8648-865．
• [11]Morris J R,Scharff J,Ho K M,et al.Prediction of a{1122}hcp stacking fault using a modified generalized stacking-fault calculation[J].Philosophical Magazine A,1997,76(5):1065-1077．
• [12]Hirel P.Atomsk:A tool for manipulating and converting atomic data files[J].Computer Physics Communications,2015,197:212-219．
• [13]Zhang L,Cheng L,Tieu K,et al.Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress[J].Chinese Physics B,2015,24(8):8106-8112．
• [14]Zope R R,Mishin Y.Interatomic potentials for atomistic simulations of the Ti-Al system[J].Physical Review B,2003,68(2):102-120．
• [15]Farkas D,Jones C.Interatomic potentials for ternary Nb-Ti-Al alloys[J].Modelling and Simulation in Materials Science and Engineering,1999,4:23-32．
• [16]Hennig R G,Lenosky T J,Trinkle D R,et al.Classical potential describes martensitic phase transformations between theα，β，andωtitanium phases[J].Physical Review B,2008,78(5):4121-4130．
• [17]Kim Y K,Kim H K,Jung W S,et al.Atomistic modeling of the Ti-Al binary system[J].Computational Materials Science,2016,119:1-8．
• [18]Ghazisaeidi M,Trinkle D.Core structure of a screw dislocation in Ti from density functional theory and classical potentials[J].Acta Materialia,2012,60:1287-1292．
• [19]Wu X,Wang R,Wang S.Generalized-stacking-fault energy and surface properties for HCP metals:A first-principles study[J].Applied Surface Science,2010,256(11):3409-3412．
• [20]Ghazisaeidi M,Trinkle D R.Interaction of oxygen interstitials with lattice faults in Ti[J].Acta Materialia,2014,76(9):82-86.

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