基于固体和分子经验电子理论(EET)计算了CrN和Cu的价电子结构及晶面电子密度的变化,分析了CrCuN纳米复合膜择优取向与价电子结构的关系。计算结果显示,CrN(100)/Cu(111)具有较低的电子密度差,薄膜中易存在此种界面结构。当薄膜中 Cu含量较多时,Cu 易于(111)择优生长,而 CrN 则按(100)CrN/(111)Cu 位向关系在其表面形核,从而有助于CrCuN薄膜中CrN[200]取向的增强。该计算结果与实验事实相符合,为Cr-N基纳米复合膜的微结构研究和设计提供了新思路。
The valence electron structure and electron density of CrN and Cu phases existed in CrCuN films were calculated based on the empirical electron theory in solid and molecules (EET).The relation between the elec-tron structure and film growth orientation was analyzed.CrN(100)/Cu(111)could be in the films due to its lower e-lectron density.When the copper content was high enough,copper sould grow as (1 1 1 )preferred orientation and thus CrN nucleates as (100)CrN/(111)Cu.Therefore,the increase of Cu content could contribute to the in-creased CrN [200]orientation,which verified the experimental results and made a preliminary exploration for the study and design of Cr-N nanocomposite films.
参考文献
| [1] | Veprek S;Niederhofer A;Moto K et al.Composition,nanostructure and origin of the ultrahardness in nc-TiN/a-Si3 N4 a-and nc-TiSi2 nanocomposites with Hv=80 to ≥105GPa[J].Surface and Coatings Technology,2000,133/134:152-159. |
| [2] | Voevodin A A;Hu J J;Jones J G et al.Growth and structural characterization of yttria-stabilized zirconia-gold nanocomposite films with improved toughness[J].Thin Solid Films,2001,401:187-195. |
| [3] | Zhang RF;Veprek S .Crystalline-to-amorphous transition in Ti1-xSixN solid solution and the stability of fcc SiN studied by combined ab initio density functional theory and thermodynamic calculations[J].Physical review, B. Condensed matter and materials physics,2007(17):174105-1-174105-6-0. |
| [4] | Veprek S;Veprek-Heijman MJG .Industrial applications of superhard nanocomposite coatings[J].Surface & Coatings Technology,2008(21):5063-5073. |
| [5] | Musil J;Daniel R;Soldan J;Zeman P .Properties of reactively sputtered W-Si-N films[J].Surface & Coatings Technology,2006(12/13):3886-3895. |
| [6] | Musil J;Daniel R;Zeman P;Takai O .Structure and properties of magnetron sputtered Zr-Si-N films with a high (>= 25 at.%) Si content[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2005(1/2):238-247. |
| [7] | Heo SJ;Kim KH;Kang MC;Suh JH;Park CG .Syntheses and mechanical properties of Mo-Si-N coatings by a hybrid coating system[J].Surface & Coatings Technology,2006(7):4180-4184. |
| [8] | Y. Suetsugu;K. Kanazawa;K. Shibata;H. Hisamatsu;K. Oide;F. Takasaki;R.V. Dostovalov;A.A. Krasnov;K.V. Zolotarev;E.S. Konstantinov;V.A. Chernov;A.E. Bondar;A.N. Shmakov .First experimental and simulation study on the secondary electron and photoelectron yield of NEG materials (Ti-Zr-V) coating under intense photon irradiation[J].Nuclear Instruments and Methods in Physics Research, Section A. Accelerators, Spectrometers, Detectors and Associated Equipment,2005(1/3):92-113. |
| [9] | J. Musil;P. Zeman;H. Hruby;P. H. Mayrhofer .ZrN/Cu nanocomposite film ---a novel superhard material[J].Surface & Coatings Technology,1999(0):179-183. |
| [10] | Musil J.;Kasl J.;Karvankova P. .Ward and superhard Zr-Ni-N nanocomposite films[J].Surface & Coatings Technology,2001(1):101-109. |
| [11] | J. Musil;H. Polakova .Hard nanocomposite Zr-Y-N coatings, correlation between hardness and structure[J].Surface & Coatings Technology,2000(1):99-106. |
| [12] | Regent F.;Musil J. .Magnetron sputtered Cr-Ni-N and Ti-Mo-N films: comparison of mechanical properties[J].Surface & Coatings Technology,2001(0):146-151. |
| [13] | K. Rzepiejewska-Malyska;M. Parlinska-Wojtan;K. Wasmer;K. Hejduk;J. Michler .In-situ SEM indentation studies of the deformation mechanisms in TiN, CrN and TiN/CrN[J].Micron: The international research and review journal for microscopy,2009(1):22-27. |
| [14] | Yuji Kurata;Masatoshi Futakawa .Corrosion of CrN-Coated Steels in Liquid Pb-Bi[J].Materials transactions,2007(3):519-525. |
| [15] | Cengiz OEner;Hanbey Hazar;Mustafa Nursoy .Surface Properties Of Crn Coated Engine Cylinders[J].Materials & design,2009(3):914-920. |
| [16] | A. Ozturk;K. V. Ezirmik;K. Kazmanli;M. Urgen;O. L. Eryilmaz;A. Erdemir .Comparative tribological behaviors of TiN-, CrN- and MoN-Cu nanocomposite coatings[J].Tribology International,2008(1):49-59. |
| [17] | Ezirmik V;Senel E;Kazmanli K;Erdemir A;Urgen M .Effect of copper addition on the temperature dependent reciprocating wear behaviour of CrN coatings[J].Surface & Coatings Technology,2007(4/7):866-870. |
| [18] | J. Musil;I. Leipner;M. Kolega .Nanocrystalline and nanocomposite CrCu and CrCu-N films prepared by magnetron sputtering[J].Surface & Coatings Technology,1999(1):32-37. |
| [19] | Shuyong Tan;Xuhai Zhang;Xiangjun Wu .Effect of copper content and substrate bias on structure and mechanical properties of reactive sputtered CrCuN films[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2011(3):789-793. |
| [20] | Li Z L;Xu H B;Gong S K.Texture formation mecha-nism of vapor-deposited fcc thin film on polycrystal or amorphous substrate[J].Journal of Physical Chemistry B,2004:108,15165-15171. |
| [21] | 谈淑咏,张旭海,李纪宏,吴湘君,蒋建清.基底负偏压对直流磁控溅射CrN薄膜择优取向及表面形貌的影响[J].功能材料,2010(06):1015-1018. |
| [22] | Hurkmans T;Lewis D B;Paritong H et al.Influence of ion bombardment on structure and properties of un-balanced magnetron grown CrNx coatings[J].Surface and Coatings Technology,1999,114(01):52-59. |
| [23] | L. Cunha;M. Andritschky;K. Pischow;Z. Wang .Microstructure of CrN coatings produced by PVD techniques[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,1999(0):465-471. |
| [24] | 张旭海 .磁控溅射法TiAlCN系涂层制备及其结构与性能研究[D].东南大学,2009. |
| [25] | 郑伟涛;柴卫平;胡安广.TiN 的价电子结构及其力学性能的研究[J].科学通报,1992(07):657-660. |
| [26] | 程开甲,程漱玉.薄膜内应力的分析和计算[J].自然科学进展,1998(01):20. |
| [27] | 李志林,李志峰,黄钦.硅单晶上类金刚石薄膜织构和外延取向与界面价电子结构的关系[J].中国科学E辑,2007(09):1163-1169. |
| [28] | 李志林,李志峰,黄钦.气相沉积bcc薄膜时的织构与价电子结构的关系[J].材料热处理学报,2008(01):171-175. |
| [29] | 刘志林;林成.合金电子结构参数统计值及合金力学性能计算[M].北京:冶金工业出版社,2008 |
| [30] | 范长增,孙力玲,魏尊杰,马明臻,刘日平,曾松岩,王文魁.碳化钽（TaC）和氮化钽（TaN）的价电子结构[J].中国科学G辑,2008(02):120-125. |
| [31] | 刘志林;李志林;刘伟东.界面电子结构与界面性能[M].北京:科学出版社,2002 |
| [32] | 孙振国,瞿晓剑,初善科.金属滑移面的价电子结构特性[J].材料科学与工艺,2006(05):503-505,509. |
| [33] | 韦春贝 .磁控溅射TiN/Cu-Zn抗菌纳米多层膜与复合膜制备及性能[D].哈尔滨工业大学,2009. |
| [34] | 付宝勤 .基于固体与分子经验电子理论的表面能分析及计算[D].北京化工大学,2010. |
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%