吴波,陈露,付金彪,张朝辉,李强

• 1:福州大学材料科学与工程学院

摘要(Abstract)：

运用相图计算技术,预测了名义成分为Ti-22Al-27Nb的Ti2AlNb基合金在热处理过程中的相结构与相转变,得到了该合金的相转变温度、相比例和各相的成分等重要信息,将材料热力学中的亚晶格模型和第一性原理总能计算相结合,对Ti2AlNb基合金中的主要组成相—O相(有序正交相)中的合金元素在各个亚晶格上的占位分数和有序化行为进行了深入研究,表明O相的有序-无序转变属于具有连续变化特征的二级相变,预测结果与现有实验结果相当吻合。

关键词(KeyWords)： Ti2AlNb基合金;相平衡;有序-无序转变;相图计算;第一性原理计算

Abstract:

Keywords:

基金项目(Foundation): 福建省青年科技人才创新基金(2007F3045);; 福州大学科技发展基金(2007-XQ-03);; 福州大学引进人才科研启动基金(XRC-0705)

作者(Author): 吴波,陈露,付金彪,张朝辉,李强

参考文献(References)：

• [1]Rowe R G.Tri-titanium aluminide alloys containing at least eighteen atom percent niobium[P].US Patent,No 5032357,1991.
• [2]Germann L,Banerjee D,Guédou J Y,et al.Effect of composition on the mechanical properties of newly developed Ti2AlNb-based titanium aluminide[J].Intermetallics,2005,13:920-924.
• [3]Banerjee D,Gogia A K,Nandy T K,et al.A new ordered orthorhombic phase in a Ti3Al-Nb alloy[J].Acta Metallurgica,1988,36:871-882.
• [4]Boehlert C J.The phase evolution and microstructural stability of an orthorhombic Ti-23Al-27Nb Alloy[J].Journal of Phase Equilibria,1999,20:101-108.
• [5]吴波,沈剑韵,商顺利,等.Ti-22Al-27Nb合金平衡相结构预测[J].稀有金属,2002,26(1):12-14.
• [6]Mozer B,Bendersky L A,Boettinger W J,et al.Neutron powder diffraction study of the orthorhombic Ti2AlNb[J].Scripta Metallurgica et Materialia,1990,24:2363-2368.
• [7]Muraleedharan K,Nandy T K,Banerjee D,et al.Phase stability and ordering behaviour of the O phase in Ti-Al-Nb alloys[J].Intermetallics,1995,3:187-199.
• [8]Sarosi P M,Hriljac J A,Jones I P.Atom location by channelling enhanced microanalysis and the ordering of Ti2AlNb[J].Philosophical Magazine,2003,83:4031-4044.
• [9]Wu B,Shen J Y,Chu M Y,et al.The ordering behaviour of the O phase in Ti2AlNb-based alloys[J].Intermetallics,2002,10:979-984.
• [10]Singh A K,Nageswara B S,Lele S.Order-disorder transformation of the O phase in Ti2AlNb alloys[J].Philosophical Magazine,2004,84:2865-2876.
• [11]Wu B,Zinkevich M,Aldinger F,et al.Prediction of the ordering behaviours of the orthorhombic phase based on Ti2AlNb alloys by combining thermodynamicmodel with ab initio calculation[J].Intermetallics,2008,16:42-51.
• [12]Turchi P E A,Abrikosov I A,Burton B,et al.Interface between quantum-mechanical-based approaches,experiments,and CALPHAD methodology[J].Calphad,2007,31:4-27.
• [13]Saunders N,Miodownik A P.Calphad,Calculation of Phase Diagrams:A Comprehensive Guide[M].In:Cahn R W(Eds.),Pergamon Materials Series,Vol 1,Cambrige,Pergamon,1998.
• [14]Andersson J O,Helander T,H glund L,et al.Thermo-Calc&DICTRA,computational tools for materials[J].Calphad,2002,26:273-312.
• [15]Servant C,Ansara I.Thermodynamic modelling of the order-disorder transformation of the orthorhombic phase of the Al-Nb-Ti system[J].Calphad,2001,25:509-525.
• [16]Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations[J].Physical Review B,1976,13:5188-5192.
• [17]Hu Q M,Yang R,Xu D S,et al.Geometric and electronic structure of Ti2AlX(X=V,Nb,or Ta)[J].Physical Review B,2003,68:054102.1-054102.7.

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