钛合金中α相对富氧层演化的影响（英文）
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摘要
为了探索钛合金中富氧层的演化过程,在850°C空气气氛下热暴露近α型TA15和α+β型TC4钛合金,研究α相的含量对富氧层的形成和演化的影响,并通过第一性原理计算近似揭示氧在钛合金α和β相的迁移行为。结果表明,含有更多α相的TA15钛合金相对于TC4有着更大的富氧层扩散系数。第一性原理计算表明,间隙氧原子最稳定的位置是α钛的八面体间隙位置,并且氧原子在α钛中沿着平行于c轴[0001]方向上的最近邻八面体间隙之间的扩散需要最小的激活能,是氧原子在α和β钛中最有利的扩散机制。
In order to understand the evolution of oxygen-rich layer(ORL) on titanium alloys, the near α titanium alloy TA15 and α+β type titanium alloy TC4 were thermally exposed in air at 850 °C to evaluate the effect of α phase content on formation and evolution of ORL, and the stability and diffusion of oxygen in α-and β-Ti were investigated by first principles calculations to reveal the oxygen diffusion rate. TA15 with more α phases has a higher diffusion coefficient of ORL evolution than TC4, resulting in forming thicker ORL on TA15 under the same thermal exposure condition. The first principles calculations indicate that octahedral interstice of α-Ti is the most stable site for oxygen atom. The nearest neighbor diffusion between octahedral interstices along the [0001] direction in α-Ti presenting the lowest activation energy is the most favorable oxygen diffusion mechanism in α-and β-Ti.
In order to understand the evolution of oxygen-rich layer(ORL) on titanium alloys, the near α titanium alloy TA15 and α+β type titanium alloy TC4 were thermally exposed in air at 850 °C to evaluate the effect of α phase content on formation and evolution of ORL, and the stability and diffusion of oxygen in α-and β-Ti were investigated by first principles calculations to reveal the oxygen diffusion rate. TA15 with more α phases has a higher diffusion coefficient of ORL evolution than TC4, resulting in forming thicker ORL on TA15 under the same thermal exposure condition. The first principles calculations indicate that octahedral interstice of α-Ti is the most stable site for oxygen atom. The nearest neighbor diffusion between octahedral interstices along the [0001] direction in α-Ti presenting the lowest activation energy is the most favorable oxygen diffusion mechanism in α-and β-Ti.
引文
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[33]CAO Y,ZHU P X,ZHU J C,LIU Y.First-principles study of NiAl alloyed with Co[J].Computational Materials Science,2016,111:34-40.
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[37]WU H.Oxygen diffusion through titanium and other HCP metals[D].Urbana:University of Illinois at Urbana-Champaign,2013:52-57.
[2]ROSA C J.Oxygen diffusion in alpha and beta titanium in the temperature range of 932 to 1142°C[J].Metallurgical Transactions,1970,1:2517-2522.
[3]MAHONEY M W,PATON N E.Fatigue and fracture characteristics of silicon bearing titanium alloys[J].Metallurgical Transactions A,1978,9:1497-1501.
[4]SATKO D P,SHAFFER J B,TILEY J S,SEMIATIN S L,PILCHAKA L,KALIDINDI S R,KOSAKA Y,GLAVICIC M G,SALEM A A.Effect of microstructure on oxygen rich layer evolution and its impact on fatigue life during high-temperature application ofα/βtitanium[J].Acta Materialia,2016,107:377-389.
[5]GADDAM R,SEFER B,PEDERSON R,ANTTI M L.Oxidation and alpha-case formation in Ti-6Al-2Sn-4Zr-2Mo alloy[J].Materials Characterization,2015,99:166-174.
[6]MCREYNOLDS K,TAMIRISAKANDALA S.A study on alphacase depth in Ti-6Al-2Sn-4Zr-2Mo[J].Metallurgical and Materials Transactions A,2011,42:1732-1736.
[7]SHEWMON P G.Diffusion in solids[M].2nd ed.Warrendale:PATMS,1989.
[8]PARTHASARATHY T A,PORTER W J,BOONE S,JOHN R,MARTIN P.Life prediction under tension of titanium alloys that develop an oxygenated brittle case during use[J].Scripta Materialia,2011,65:420-423.
[9]JIN O,MALL S.Effects of microstructure on short crack growth behavior of Ti-6Al-2Sn-4Zr-2Mo-0.1Si alloy[J].Materials Science and Engineering A,2003,359:356-367.
[10]ZHU Yan-yan,CHEN Bo,TANG Hai-bo,CHENG Xu,WANGHua-ming,LI Jia.Influence of heat treatments on microstructure and mechanical properties of laser additive manufacturing Ti-5Al-2Sn-2Zr-4Mo-4Cr titanium alloy[J].Transactions of Nonferrous Metals Society of China,2018,28:36-46.
[11]LIU Z,WELSCH G.Literature survey on diffusivities of oxygen,aluminum,and vanadium in alpha titanium,beta titanium,and in rutile[J].Metallurgical Transactions A,1988,19:1121-1125.
[12]BROCHMAN R A,PILCHAK A L,III W J P,JOHN R.Estimation of grain boundary diffusivity in near-αtitanium polycrystals[J].Scripta Materialia,2011,65:513-515.
[13]SHAMBLEN C E,REDDEN T K.Air contamination and embrittlement of titanium alloys[M]//The Science Technology&Application of Titanium.Pergamon Press,1970:199-208.
[14]CONNETABLE D,HUEZ J,ANDRIEU E,MIJOULE C.Firstprinciples study of diffusion and interactions of vacancies and hydrogen in hcp-titanium[J].Journal of Physics-Condensed Matter,2011,23:405401-1-14.
[15]HAN X L,WANG Q,SUN D L,SUN T,GUO Q.First-principles study of hydrogen diffusion in alpha Ti[J].International Journal of Hydrogen Energy,2009,34:3983-3987.
[16]BAKULIN A V,SPIRIDONOVA T I,KULKOVA S E,HOCKERD S,SCHMAUDER S.Hydrogen diffusion in doped and undopedα-Ti:An ab-initio investigation[J].International Journal of Hydrogen Energy,2016,41:9108-9166.
[17]VANDERBILT D.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Physical Review B,1990,41:7892-7895.
[18]MARLO M,MILMAN V.Density-functional study of bulk and surface properties of titanium nitride using different exchangecorrelation functionals[J].Physical Review B,2000,62:2899-2907.
[19]WHITE J A,BIRD D M.Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations[J].Physical Review B,1994,50:4954-4957.
[20]PACK J D,MONKHORST H J.Special points for Brillouin-zone integrations-A reply[J].Physical Review B,1977,16:1748-1749.
[21]MONKHORST H J,PACK J D.Special points for Brillouin-zone integrations[J].Physical Review B,1976,13:5188-5192.
[22]CHAN K S,KOIKE M,JOHNSON B W,OKABE T.Modeling of alpha-case formation and its effects on the mechanical properties of titanium alloy castings[J].Metallurgical and Materials Transactions A,2008,39:171-180.
[23]SWANSON H E,FUYAT R K,UGRINIC G M.Standard X-ray diffraction powder patterns III[J].National Bureau of Standards,1954,359:1-73.
[24]TOMASZEWSKI P E.Structural phase transitions in crystals.I.Database[J].Phase Transitions,1992,38:127-220.
[25]HENNIG R G,TRINKLE D R,BOUCHET J,SRINIVASAN S G,ALBERS R C,WILKINS J W.Impurities block theαtoωmartensitic transformation in titanium[J].Nature Materials,2005,4:129-133.
[26]MOMMA K,IZUMI F.VESTA:A three-dimensional visualization system for electronic and structural analysis[J].Journal of Applied Crystallography,2008,41:653-658.
[27]BROYDEN C G,DENNIS J E,MOREF J J.On the local and superlinear convergence of quasi-Newton methods[J].Journal of the Institute of Mathematics&Its Applications,1973,12:223-246.
[28]HONG S,FU C L.Hydrogen in Laves phase ZrX2(X=V,Cr,Mn,Fe,Co,Ni)compounds:Binding energies and electronic and magnetic structure[J].Physical Review B,2002,66:094109.
[29]LI Run-yue,DUAN Yong-hua.Electronic structures and thermodynamic properties of HfAl3 in L12,D022 and D023 structures[J].Transactions of Nonferrous Metals Society of China,2016,26:2404-2412.
[30]WU M M,WEN L,TANG B Y,PENG L M,DING W J.First-principles study of elastic and electronic properties of MgZn2and ScZn2 phases in Mg-Sc-Zn alloy[J].Journal of Alloys and Compounds,2010,506:412-417.
[31]BORN M,HUANG K.Dynamical theory of crystal lattices[M].Oxford:Oxford University Press,1954.
[32]WANG Feng,SUN Shi-jie,YU Bo,ZHANG Feng,MAO Ping-li,LIU Zheng.First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties[J].Transactions of Nonferrous Metals Society of China,2016,26:203-212.
[33]CAO Y,ZHU P X,ZHU J C,LIU Y.First-principles study of NiAl alloyed with Co[J].Computational Materials Science,2016,111:34-40.
[34]CHEN X Q,NIU H Y,LI D Z,LI Y Y.Modeling hardness of polycrystalline materials and bulk metallic glasses[J].Intermetallics,2011,19:1275-1281.
[35]MINISINI B,ROETTING J,TSOBNANG F.Elastic and thermodynamic properties of OsSi,OsSi2 and Os2Si3[J].Computational Materials Science,2008,43:812-817.
[36]AZUHATA T,SOTA T,SUZUKI K.Elastic constants of III-Vcompound semiconductors:Modification of Keyes’relation[J].Journal of Physics-Condensed Matter,1996,8:3111-3119.
[37]WU H.Oxygen diffusion through titanium and other HCP metals[D].Urbana:University of Illinois at Urbana-Champaign,2013:52-57.