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In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the 7-TiAI(lll) surface, to illustrate the oxidation process. It has been found that: (1) rather than stopping with one full monolayer of coverage, oxygen adsorption continues till two monolayer coverage, rendering an oxide-like structure; (2) full structural relaxation makes the surface oxide layer denser and more stable, which hinders the subsequent 0 adsorption (oxidation) process. In addition, the transformation from metal to oxide surface was identified by analyzing the local density of states through the oxidation steps, which was in good agreement with experimental results.

参考文献

[1] Y W Kim .[J].JOM-Journal of the Minerals Metals and Materials Society,1994,13:30.
[2] J H Yun;M H Oh;S W Nam;D M Wee H Inui M Yamaguchi .[J].Materials Science and Engineering A:Structural Materials Properties Microstructure and Processing,1997,240:702.
[3] F Appel;R Wagner .[J].Materials Science and Engineering,1998,22:187.
[4] S Becker;A Rahmel;M Schorr;M Schiitze .[J].Oxidation of Metals,1992,38:425.
[5] M Schmitz-Niederau;M Schiitze .[J].Oxidation of Metals,1999,52:225.
[6] M Yoshihara;Y W Kim .[J].Materials at High Temperatures,2001,18:363.
[7] A Rahmel;W J Quadakkers;M Schiitze .[J].Materials and Corrosion,1995,46:271.
[8] S Taniguchi;T Shibata;S Itah .[J].Materials Transactions-Japan Institute of Metals,1991,32:151.
[9] L Singheiser;W J Quadakkers;V Shemet;Y W Kim,D M Dimiduk,M H Loretto.Gamma Titanium Aluminide[M].TMS:Warrendale:PA,1999:743.
[10] M R Shanabarger .[J].Applied Surface Science,1998,134:179.
[11] M R Shanabarger .[J].Materials Science and Engineering A:Structural Materials Properties Microstructure and Processing,1992,152:608.
[12] J Geng;G Gantner;P Oelhafen;P K Datta .[J].Appi Surf Sci,2000,158:64.
[13] M Schmiedgen;P C J Graat;B Baretsky;E J Mittemeijer .[J].Thin Solid Films,2002,415:158.
[14] K Kovacs;I V Perczel;V K Josepovits;G Kiss F Reti P Deak .[J].Applied Surface Science,2002,200:185.
[15] V. Maurice;G. Despert;S. Zanna;P. Josso;M.-P. Bacos;P. Marcus .The growth of protective ultra-thin alumina layers on γ-TiAl(111) intermetallic single-crystal surfaces[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2005(1/3):61-73.
[16] V Maurice;G Despert;S Zanna;M P Bacos P Marcus .[J].Nature Materials,2004,3:687.
[17] V. Maurice;G. Despert;S. Zanna .XPS study of the initial stages of oxidation of alpha_2-Ti_3Al and gamma-TiAl intermetallic alloys[J].Acta materialia,2007(10):3315-3325.
[18] A Kiejna;B I Lundqvist .[J].Physical Review B:Condensed Matter,2001,63:085405.
[19] A Kiejna;B I Lundqvist .[J].Surface Science,2002,504:1.
[20] A Kiejna .[J].Physical Review B:Condensed Matter,2003,68:235405.
[21] E Schroeder;R Fasel;A Kiejna .[J].Physical Review B:Condensed Matter,2004,69:115431.
[22] M V Ganduglia-pirovano;M Scheffier .[J].Physical Review B:Condensed Matter,1999,59:15533.
[23] K Reuter;M V Ganduglia-pirovano;C Stampfl;M Scheffler .[J].Physical Review B:Condensed Matter,2002,65:165403.
[24] W X Li;C Stampfl;M Scheffler .[J].Physical Review B:Condensed Matter,2002,65:075407.
[25] M Todorova;K Reuter;M Scheffler .[J].Journal of Physical Chemistry B,2004,108:14477.
[26] A Y Lozovoi;A Alavi;M W Finnis .[J].Physical Review Letters,2000,85:610.
[27] A. Y. Lozovoi;A. Alavi;M. W. Finnis .Surface energy and the early stages of oxidation of NiAl(110)[J].Computer physics communications,2001(1):174-194.
[28] H Li;L M Liu;S Q Wang;H.Q.Ye .[J].ACTA METALLURGICA SINICA,2006,42:897.
[29] L B Hansen;B Hammerl.Computer Code Dacapo-2.7.6,Lyngby,The Center for Atomic-Scale Materials Physics (CAMP)[M].Technical University of Demark,Denmark,2003
[30] P Hohenberg;W Kohn .[J].Physical Review B:Condensed Matter,1964,136:864.
[31] W Kohn;L J Sham .[J].Physical Review A,1965,140:1133.
[32] D Vanderbilt .[J].Physical Review B:Condensed Matter,1990,41:7892.
[33] J P Perdew;J A Chevary;S H Vosko;K A Jackson M A Pederson D J Singh C Fiolhais .[J].Physical Review B:Condensed Matter,1992,46:6671.
[34] G Kresse;J ForthmUller .[J].Computational Materials Science,1995,6:15.
[35] P Culot;G Dive;V H Nguyen;J M Ghuysen .[J].Theoretica Chimica Acta,1992,82:189.
[36] W H Press;B P Flannery;S A Teukolsky;W T Vetterling.Numerical Recipes[M].Cambridge:Cambridge University Press,1986
[37] J Neugebauer;M Scheffler .[J].Physical Review B:Condensed Matter,1992,46:16067.
[38] H J Monkhorst;J D Pack .[J].Physical Review B:Condensed Matter,1976,13:5188.
[39] L M Liu;S Q Wang;H Q Ye .[J].Surface and Interface Analysis,2003,35:835.
[40] L M Liu;S Q Wang;H Q Ye .[J].Journal of Physics Condensed Matter,2004,16:5781.
[41] L. M. Liu;S. Q. Wang;H. Q. Ye .First-principles study of polar Al/TiN(l l 1) Interfaces[J].Acta materialia,2004(12):3681-3688.
[42] H Q Shi;C Stampfl .[J].Physical Review B:Condensed Matter,2007,76:075327.
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