为了从理论上进一步揭示L10型TiAl金属间化合物的本征物性,采用第一原理赝势平面波方法,计算了L10型TiAl金属间化合物的平衡晶格常数、合金结合能、形成热、弹性常数以及点缺陷形成能,并与其他计算方法和实验测试的结果进行了比较.点缺陷形成能的分析结果表明,富Ti合金易出现Ti反位缺陷,富Al合金易出现Al反位缺陷;双空位形成能的分析结果表明,Ti-Ti最近邻双空位形成能最低,表明这种Ti-Ti最近邻双空位最稳定.基于晶体总电子态密度与各原子分波态密度等电子结构信息,对上述计算结果进行了初步分析.
参考文献
| [1] | FU C L;YOO M H .Elastic constants,fault energies,and dislocation reactions in TiAl:a first-principles total-energy investigation[J].PHILOSOPHICAL MAGAZINE LETTERS,1990,62:159-165. |
| [2] | FU C L;YOO M H .Bonding mechanisms and point defects in TiAl[J].INTERMETALLICS,1993,1(01):59-63. |
| [3] | ZOU J;FU C L;YOO M H .Phase stability of intermetallics in the Al-Ti system:a first-principles total-energy investigation[J].Intermetallics,1995,3:265-269. |
| [4] | FU C L;YOO M H .Physical constants,deformation twinning and microcracking of titanium aluminides[J].Mater Tran A,1998,29:49-63. |
| [5] | MEHL M J;OSBURN J E;PAPACONSTANTOPOLOUS D A et al.Alloy phase stability and design,materials research society symposia[J].Materials Research Society Pittsburgh PA,1991,186:277-282. |
| [6] | CHUBB S R;PAPACONSTANTOPOLOUS D A;KLEIN B M .First-principles study of L10 Ti-Al and V-Al alloys[J].Physical Review B:Condensed Matter,1988,38:12120-12124. |
| [7] | FARKAS D .Interatomic potentials for Ti-Al with and without angular forces[J].Modeling Simul Mater SciEng,1994,2:975-984. |
| [8] | WANG Tian-Min,WANG Bao-yi,GU Qiang,GAO Fei.Many-Body Potentials for Intermetallic TiAl Alloy and Its Point Defect Properties[J].中国物理快报(英文版),2001(03):361-363. |
| [9] | Woodward C.;Yang LH.;Kajihara S. .Site preferences and formation energies of substitutional Si, Nb, Mo, Ta,and W solid solutions in L1(0) Ti-Al[J].Physical Review.B.Condensed Matter,1998(21):13459-13470. |
| [10] | VILLAS P;CALVERT L.Pearson's Handbook of Crystallographic data for Intermetallic Phases[M].OH:ASM International,Materials Park,1991 |
| [11] | HULTGREN R;DESAI P D;HAWKINS D T.Selected Values of Thermodynamic Properties of Binary Alloy[M].OH:ASM Matals Park,1973 |
| [12] | TANAKA K;CHITSUBOT L;INUI H et al.Singlecrystal elastic constants of gamma-TiAl[J].Philosophical Magazine Letters,1996,73:71-78. |
| [13] | BROSSMANN U;W(U)RSCHUM R;BADURA K et al.Thermal formation of vacancies in TiAl[J].Physical Review B:Condensed Matter,1994,49:6457-6461. |
| [14] | 虞觉奇;易文质;陈邦迪.二元合金状态图集[M].上海:上海科学技术出版社,1984 |
| [15] | 段素青,刘绍军,马本堃.Co3Ti和CoTi的电子结构及结合能[J].物理学报,1997(12):2426-2430. |
| [16] | PARLINSKI K;JOCHYM P T;KOZUBSKI R et al.Atomic modeling of Co,Cr,Fe,antisite atoms and vacancies in B2-NiAl[J].Intermetallics,2003,11:157-160. |
| [17] | MORINAGA M;SAITO J;YUKAWA N et al.Electronie effect on the ductility of alloyed TiAl compound[J].Acta Metallurgica Et Materialia,1990,38(10):25-29. |
| [18] | Wurschum R.;Kummerle EA.;Grupp C.;Schaefer HE.;Baduragergen K. .CHARACTERIZATION OF RADIATION-INDUCED LATTICE VACANCIES IN INTERMETALLIC COMPOUNDS BY MEANS OF POSITRON-LIFETIME STUDIES[J].Physical Review.B.Condensed Matter,1996(2):849-856. |
| [19] | VUJIC D;LI Z;WHANG S H .Effect of rapid solidification on lattice parameters and atomic ordering in L10 Type Ti compound alloys[J].METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE,1988,19:2445-2455. |
| [20] | SHIRAI Y;YAMAGUCHI M .Studies of vacancies and dislocations in TiAl by positron annihilation[J].Materials Science and Engineering A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,1992,152:173-181. |
| [21] | SMITH M E;GIBSON M A;FORWOOD C T et al.Detection of phase and antisite structure of Ti-Al alloys by 27% Al solid state NMR[J].PHILOSOPHICAL MAGAZINE A:PHYSICS OF CONDENSED MATTER DEFECTS AND MECHANICAL PROPERTIES,1996,74(03):791-809. |
| [22] | FU C L;WANG X D .The effect of electronic structure on the defect properties of FeAl[J].Materials Science and Engineering A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,1997,239-240:761-768. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%