Abstract:The interference of metastable phase were summarized, combines the research results during last ten years and the formation of metastable phases were analysis. First principle calculation was based on physics, the mechanical stability and structure stability, which is calculated by the basic parameters of quantum mechanics. The conclusion is that there is a temperature range of each metastable phase. For Al5Ti3 phase, the calculations successfully explain the process of transformation and formation, meanwhile, prove that Al5Ti3 phase is a metastable phase. On the other hand, first principle calculations also prove h- Al2Ti is stable. As a reference, the successful application of first principle in the calculation of Al5Ti3 and h- Al2Ti.
[1]郝士明.材料设计的热力学解析 [M]. 北京: 化学工业出版社, 2010.[2]WITUSIEWICZ V T, BONDAR A A, HECHT U, et al.The Al–B–Nb–Ti system[J].Journal of Alloys and Compounds, 2008, 465(1-2):64-77[3]SCHUSTER J C, PALM M.Reassessment of the binary Aluminum-Titanium phase diagram[J].Journal of Phase Equilibria and Diffusion, 2006, 27(3):255-77[4]WANG H, REED R C, GEBELIN J C, et al.On the modelling of the point defects in the ordered B2 phase of the Ti–Al system: Combining CALPHAD with first-principles calculations [J]., 2012, 39(6):21-26[5]MURRAY J L.Phase diagrams of binary titanium alloys[J].Monograph, 1987, :-[6]VEERARAGHAVAN D, PILCHOWSKI U, NATARAJAN B, et al.Phase equilibria and transformations in Ti–(25–52) at% Al alloys studied by electrical resistivity measurements[J].Acta Materialia, 1998, 46(2):405-21[7]OHNUMA I, FUJITA Y, MITSUI H, et al.Phase equilibria in the Ti–Al binary system[J].Acta Materialia, 2000, 48(12):3113-23[8]KAINUMA R, OHNUMA I, ISHIKAWA K, et al.Stability of B2 ordered phase in the Ti-rich portion of Ti–Al–Cr and Ti–Al–Fe ternary systems[J].Intermetallics, 2000, 8(8):869-75[9]张金凤, 宋庆功.原子集团变分法(CVM)及其应用[C]// 中国数学力学物理学高新技术交叉研究学会学术年会. 2006.[10]CHENG L, LI J, XUE X, et al.General features of high temperature deformation kinetics for γ-TiAl-based alloys with DP/NG microstructures: Part I. A survey of mechanical data and development of unified rate-equations[J]., 2016, (678):389-401[11]KIM Y-K, KIM H-K, JUNG W-S, et al.Atomistic modeling of the Ti–Al binary system [J]., 2016, 119:1-8[12]ZHANG L C, PALM M, STEIN F, et al.Formation of lamellar microstructures in Al-rich TiAl alloys between 900 and 1100°C[J].Intermetallics, 2001, 9(3):229-38[13]BRAUN J, ELLNER M.Phase equilibria investigations on the aluminum-rich part of the binary system Ti-Al[J].Metallurgical and Materials Transactions A, 2001, 32(5):1037-47[14]GHOSH G, ASTA M.First-principles calculation of structural energetics of Al–TM (TM=Ti,Zr,Hf) intermetallics[J].Acta Materialia, 2005, 53(11):3225-52[15]STEIN F.TEM and DTA study on the stability of Al5Ti3- and h-Al2Ti-superstructures in aluminium-rich TiAl alloys[J].Acta Materialia, 2001, 49(15):2919-32[16]HAYASHI K, NAKANO T, UMAKOSHI Y.Meta-stable region of Al5Ti3 single-phase in time-temperature-transformation (TTT) diagram of Ti–625 at.% Al single crystal[J].Intermetallics, 2002, 10(8):771-81[17]TANG P-Y, TANG B-Y, SU X-P.First-principles studies of typical long-period superstructures Al5Ti3,h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys[J].Computational Materials Science, 2011, 50(4):1467-76[18]STURM D, HEILMAIER M, SAAGE H, et al.High temperature creep behaviour of Al-rich Ti-Al alloys[J]., 2010, 240(1):1047-1064[19]PALM M, ENGBERDING N, STEIN F, et al.Phases and evolution of microstructures in Ti–60at% Al[J].Acta Materialia, 2012, 60(8):3559-69[20]GHOSH P S, ARYA A, KULKARNI U D, et al.Ab-initiostudy of long-period superstructures and anti-phase boundaries in Al-richγ-TiAl (L10)-based alloys[J].Philosophical Magazine, 2014, 94(11):1202-18[21]LOISEAU A, VANNUFFEL C.TiAl2: A reentrant phase in the Ti-Al system[J].Physica Status Solidi (a), 1988, 107(2):655-71[22]BRAUN J, ELLNER M.X-ray high-temperature in situ investigation of the aluminide TiAl2 (HfGa2 type)[J].Journal of Alloys and Compounds, 2000, 309(1-2):118-22[23]XIE Y Q, TAO H J, PENG H J, et al.Atomic states,potential energies,volumes,stability and brittleness of ordered FCC TiAl2 type alloys[J].Physica B: Condensed Matter, 2005, 366(1-4):17-37[24]ZHANG H, WANG S.Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations[J].Journal of Materials Science & Technology, 2010, 26(12):1071-7[25]PANG J C, CUI X P, LI A B, et al.Effect of solid solution of Si on mechanical properties of TiAl3 based on the multi-laminated Ti-(SiCP/Al) composite system[J]., 2013, 579(6):57-63[26]SRINIVASAN S, DESCH P B, SCHWARZ R B.Metastable phases in the Al3X (X = Ti,Zr,and Hf) intermetallic system[J].Scripta Metallurgica et Materialia, 1991, 25(11):2513-6[27]C COLINET A P.Structural stability of one-dimensional long-period structures in the TiAl3 compound [J].JOURNAL OF PHYSICS: CONDENSED MATTER, 2002, 14(26):6713-6727[28]LI J, ZHANG M, LUO X.Theoretical investigations on phase stability, elastic constants and electronic structures of D022- and L12-Al3Ti under high pressure[J]., 2013, 556(4):214-220[29]HU H, WU X, WANG R, et al.Structural stability, mechanical properties and stacking fault energies of TiAl3 alloyed with Zn, Cu, Ag: First-principles study[J]., 2016, 666:185-196[30]PALM M, ZHANG L C, STEIN F, et al.Phases and phase equilibria in the Al-rich part of the Al–Ti system above 900 °C[J].Intermetallics, 2002, 10(6):523-40