采用第一原理赝势平面波方法,计算了B2-RuAl金属间化合物的基本物性及其点缺陷结构的几何、能态与电子结构,通过对不同点缺陷结构形成热与形成能的计算与比较,分析和预测了RuAl金属间化合物中点缺陷结构的种类与存在形式.结果表明:RuAl金属间化合物的点缺陷主要是Ru空位和Al反位,在富Ru合金中主要为Ru反位,在富Al合金中则主要是Al反位.这些点缺陷主要以Ru-Ru双空位和Al-Al双反位的组态结构形式出现,并且双空位以Ru-Ru为第一近邻时其点缺陷结构最稳定,而双反位则是以Al-Al为第三近邻时稳定性最高.进一步通过对NiAl和RuAl不同点缺陷结构Cauchy压力的比较,发现点缺陷对RuAl塑性的降低程度比NiAl低,因而含有点缺陷的实际合金的室温塑性RuAl比NiAl好.
参考文献
| [1] | Mücklich F;Ili(c) N .[J].Intermetallics,2005,13:5. |
| [2] | Jung W G;Kleppa O J .[J].Metallurgical and Materials Transactions B:Process Metallurgy and Materials Processing Science,1992,23:53. |
| [3] | Gargano P;Mosca H;Bozzolo G et al.[J].Scripta Materialia,2003,48:695. |
| [4] | Manh D N;Pettifor D G .[J].INTERMETALLICS,1999,7:1095. |
| [5] | Bozzolo G H;Noebe R D;Amador C .[J].Intermetallics,2002,10:149. |
| [6] | Prins SN.;Cornish LA.;Stumpf WE.;Sundman B. .Thermodynamic assessment of the Al-Ru system[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2003(1):79-90. |
| [7] | Neumann J P;Chang Y A;Lee C M .[J].Acta Materialia,1976,24(07):593. |
| [8] | Fleischer R L .[J].ACTA METALLURGICA ET MATERIALIA,1993,41(03):863. |
| [9] | Gobran H A;Liu K W;Heger D et al.[J].Scripta Materialia,2003,49(11):1097. |
| [10] | Fu C L;Ye Y Y;Yoo M H .[J].Physical Review B,1993,48(09):6712. |
| [11] | Jordan J L;Deevi S C .[J].Intermetallics,2003,11:507. |
| [12] | Pollock T M;Lu D C;Shi X et al.[J].Materials Science and Engineering A,2001,317:241. |
| [13] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [14] | Perdew J P;Burke K;Ernzerhof M .[J].Physical Review Letters,1996,77:3865. |
| [15] | Thomas R M;Ann E M .[J].Physical Review B,2002,66:214-110. |
| [16] | Fischer T H;Almlof J .[J].Journal of Physical Chemistry,1992,96:9768. |
| [17] | Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421. |
| [18] | Pettifor D G .[J].Materials Science and Technology,1992,8:345. |
| [19] | Chang K M;Darolia R;Lipsitt H A .[J].Acta Metallurgica Et Materialia,1992,40(10):2727. |
| [20] | Levit V I;Bul I A;Hu J et al.[J].Scripta Materialia,1996,34:1925. |
| [21] | Wolff I M;Sauthoff G .[J].Acta Materialia,1997,45(07):2949. |
| [22] | Westbrook J H;Fleischer R L.Intermetallics Compounds:Principles and Practice[M].London:John Wiley and Sons,1995:195. |
| [23] | Kellou A;Feraoun H I;Grosdidier T et al.[J].Acta Materialia,2004,52:3263. |
| [24] | Darolia R;Walston W S;Noebe R et al.[J].INTERMETALLICS,1999,7:1,195. |
| [25] | Würschum R;Badura-Gergen K;Kümmerle E A et al.[J].Physical Review B,1996,54(02):849. |
| [26] | Pike L M;Chang Y A;Liu C T .[J].Acta Materialia,1997,45(09):3709. |
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%