欢迎登录材料期刊网

材料期刊网

高级检索

基于第一原理计算方法,通过比较Co、Pd合金化前、后NiTiNb合金能态、电子、态密度等微观结构变化,表征和评判了Co、Pd掺杂对NiTiNb合金相变的影响,结果表明:Co元素在NiTi和NiTi(Nb)相取代Ni位的结合能和形成焓小于其取代Ti位,表明Co元素将以取代Ni位形式固溶,Mulliken布居和电子密度计算显示,Co固溶后将与最近邻Ti原子形成强键作用,导致Co周围Ti原子活性降低,Ni/Ti原子比升高,所以Co合金化后NiTiNb合金Ms反而降低.对于Pd元素,虽然其取代Ti位的形成焓略小于取代Ni位,但NiTi(Pd→Ni)和NiTi(Nb)(Pd→Ni)的结合能均小于Pd取代Ti位,同时Pd→Ni位后固溶相的Fermi能级处电子数减少,Pd成键峰峰值更高、峰型更集中,所以Pd以置换Ni位更稳定,Ni/Ti原子比降低,NiTiNb合金Ms升高.

参考文献

[1] Wang M J;Jiang M Y;Zhao X Q et al.[J].Progress in Nature Science:Materials International,2012,22(02):130.
[2] Si Naichao;Zhang Zhimin .[J].Rare Metal Materials and Engineering(稀有金属材料与工程),2008,37(01):185.
[3] Yang Jun;He Zhirong;Wang Fang .[J].Rare Metal Materials and Engineering(稀有金属材料与工程),2012,41(03):426.
[4] Sui Jiehe;Liu Ailian;Li Yunfei et al.[J].Rare Metal Materials and Engineering(稀有金属材料与工程),2009,38(10):1752.
[5] He Zhirong;Cai Jifeng;Yang Jun et al.[J].Rare Metal Materials and Engineering(稀有金属材料与工程),2010,39(04):634.
[6] Xu Huibin;Jiang Chengbao;Gong Shenkai .[J].Acta Aeronautica et Astronauteica Sinica(航空学报),2000,21:485.
[7] Saburi T .[J].MRS Int'l Mtg Adv Mats,1989,77:9.
[8] Zheng Y F;Cai W;Zhao L C et al.[J].Journal of Materials Science and Technology,1998,14:37.
[9] Ye YY.;Ho KM.;Chan CT. .STRUCTURAL AND ELECTRONIC PROPERTIES OF THE MARTENSITIC ALLOYS TINI, TIPD, AND TIPT[J].Physical Review.B.Condensed Matter,1997(7):3678-3689.
[10] Li G F;Lu S Q;Dong X J et al.[J].Journal of Alloys and Compounds,2012,542:170.
[11] He X M;Rong L J;Yan D S et al.[J].Materials Science and Engineering A,2004,371:193.
[12] 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.
[13] Mercier Q;Melton K N;Gremaud G .[J].Journal of Applied Physics,1980,51:1833.
[14] Kittel C.Introduction to Solid State Physics[M].New York:Wiley,1986:55.
[15] Peng P;Zhou DW;Liu JS;Yang R;Hu ZQ .First-principles study of the properties of Ni/Ni3Al interface doped with B or P[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2006(1-2):169-175.
[16] Leung T C;Chan C T;Harmon B N .[J].Physical Review B:Condensed Matter,1991,44:2923.
[17] Tan, CL;Tian, XH;Cai, W .Martensitic transformation of TiNiPd high-temperature shape memory alloys: A first-principles study[J].Physica, B. Condensed Matter,2009(20):3662-3665.
[18] Borgia C;Olliges S;Dietiker M et al.[J].THIN SOLID FILMS,2009,518:1879.
[19] Segall M D;Shah R;Pickard C J et al.[J].Phys Rew B,1996,54:16317.
[20] Imai Y;Mukaida M;Tsunoda T .[J].Inermetallics,2000,8:381.
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:
  • 1
    0%
  • 2
    0%
  • 3
    0%
  • 4
    0%
  • 5
    0%