利用Ag/SnO2复合材料界面高分辨透射电镜分析结果,运用第一性原理对复合材料界面结合进行模拟计算.结果表明,反应合成后Ag6O2(101)面与SnO2(110)面存在晶格匹配,结合能,布居分布和态密度均表明这两个自由表面相结合与实验现象吻合,电子差分密度进一步证实未分解的Ag6O2向Sn提供富氧环境,利于纳米SnO2颗粒生成,最后分析界面表层原子的弛豫状态.
参考文献
| [1] | Adham H;Christian E;Manfred R .[J].Acta Materialia,2007,55:1657. |
| [2] | Takeo S;Katsuyuki M;Hiromichi O et al.[J].Science and Technology of Advanced Materials,2003,4:575. |
| [3] | Sergey V;Nobuhiro Y;Yoshihisa T et al.[J].Materials Science and Engineering A,2006,418:36. |
| [4] | 卢庆亮;于化顺;闵光辉 et al.[J].稀属材料与工程,2005,34(09):1427. |
| [5] | Sergey V;Nobuhiro Y;Masanori K et al.[J].Acta Materialia,2004,52:1959. |
| [6] | Munoz M C;Gallego S;Beltran J I et al.[J].Surface Science Reports,2006,61:303. |
| [7] | Jiang DE;Carter EA .Prediction of strong adhesion at the MoSi2/Fe interface[J].Acta materialia,2005(17):4489-4496. |
| [8] | Wang JB;Zhang Y;Yang MG;Ding BJ;Yang ZM .Observation of arc discharging process of nanocomposite Ag-SnO2 and La-doped Ag-SnO2 contact with a high-speed camera[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2006(1/3):230-234. |
| [9] | Wu C P;Yi D Q;Chen J C et al.[J].Transactions of Nonferrous Metals Society of China,2007,17:262. |
| [10] | Oku T.;Bovin JO.;Svensson C.;Wallenberg LR.;Linke C. Jansen M.;Carlsson A. .Modulated structure of Ag2SnO3 studied by high-resolution electron microscopy[J].Acta Crystallographica. Section B, Section B. Structural Science,2000(3):363-368. |
| [11] | 彭平,韩绍昌,郑采星,刘让苏,金涛,胡壮麒.Ni基合金γ/γ'相界Ir合金化时结构特性的第一原理研究[J].稀有金属材料与工程,2005(06):854-858. |
| [12] | 冯晶,陈敬超,肖冰,杜晔平,王生浩,张利娟.Ag-Sn合金的氧化过程与热力学性质[J].物理化学学报,2008(11):2007-2012. |
| [13] | Baroni S.;Dal Corso A.;Giannozzi P.;de Gironcoli S. .Phonons and related crystal properties from density-functional perturbation theory [Review][J].Reviews of Modern Physics,2001(2):515-562. |
| [14] | 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. |
| [15] | Perdew J P;Burke K;Emzerhof M .[J].Physical Review Letters,1996,77:3865. |
| [16] | Hohenberg P;Kohn L .[J].Physical Review B:Condensed Matter,1964,136:864. |
| [17] | Ren CY;Chiou SH;Hsue CS .Ga-doping effects on electronic and structural properties of wurtzite ZnO[J].Physica, B. Condensed Matter,2004(1/4):136-142. |
| [18] | Allara D L .[J].NATURE,2005,437:638. |
| [19] | Stoneham A M;Harding J H .[J].Acta Materialia,1998,46:2255. |
| [20] | ZaouiA .[J].Physical Review,2004,69:115403. |
| [21] | Petr L;Boriana R;Josef R et al.[J].Thin Solid Films,2008,24714:1. |
| [22] | Wang S Q;Ye H Q .[J].Current Opinion in Solid State and Materials Science,2006,10:26. |
| [23] | 屈华,刘伟东,张坤,刘志林.Ti3Al基合金（0001）α2∥（110）β界面价电子结构分析[J].稀有金属材料与工程,2005(10):1569-1573. |
| [24] | Car R;Parrinello M .[J].Physical Review Letters,1985,55:2471. |
| [25] | Scott A P;Radom I .[J].Physical Chemistry,1996,100:16502. |
| [26] | Finnis M W .[J].JPhys Cond Matter,1996,8:5811. |
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%