采用基于密度泛函理论的第一性原理计算方法,从理论上系统研究不同Al固溶浓度x(x=0～1)下面心立方(FCC)结构Cr1-xAlxN硬质刀具涂层的微观几何构型、相结构稳定性及其热分解机制,并从电子结构角度对其稳定性起源进行分析.结果表明:随着Al固溶浓度增大,FCC-Cr1-xAlxN晶胞逐渐收缩,而其晶格畸变程度却先增大后减小,且当Al浓度x为0.5～0.75时,FCC-Cr1-xAlxN晶格畸变较为严重,为析出密排六方(HCP)结构的AlN化合物提供源动力;随着Al固溶浓度增大,FCC-Cr1-xAlxN相结构稳定性逐渐降低,且其极易按FCC-Cr1-xAlxN→(FCC-CrN)+(HCP-AlN)→(HCP-Cr2N)+N2+(HCP-AlN)的路径进行分解,计算结果与实验保持一致;Al固溶致使FCC-Crl xAlxN相结构稳定性降低的内在原因在于Crl-xAlxN晶胞中Cr—N共价键作用随Al固溶度的增大而逐渐减弱.
参考文献
| [1] | Konstantinos-Dionysios Bouzakis;Nikolaos Michailidis;Georgios Skordaris;Emmanouil Bouzakis;Dirk Biermann;Rachid M'Saoubi.Cutting with coated tools: Coating technologies, characterization methods and performance optimization[J].CIRP Annals,20122 CD/ROM(2 CD/ROM):703-723. |
| [2] | Aharon Inspektor;Paul A. Salvador.Architecture of PVD coatings for metalcutting applications: A review[J].Surface & Coatings Technology,2014:138-153. |
| [3] | 石永敬;潘复生;王维青;杨世才;龙思远;朱光俊.溅射沉积铝合金基CrTiAlN涂层的结构、力学以及摩擦学特性[J].中国有色金属学报,2011(9):2099-2104. |
| [4] | 魏永强;李春伟;巩春志;田修波;杨士勤.分离靶电弧离子镀制备TiN/TiAlN多层薄膜的[J].中国有色金属学报（英文版）,2011(5):1068-1073. |
| [5] | 赵毅湘;陈康华;祝昌军;王社权;汤爱民.涂层对钛合金高速切削加工性能的影响[J].硬质合金,2015(1):50-56. |
| [6] | 张晶;鲁学柱;邹倩.CrAlN涂层刀具的摩擦学研究进展[J].制造技术与机床,2012(12):126-130. |
| [7] | C. Nouveau;B. Tlili;H. Aknouche;Y. Benlatreche;B. Patel.Comparison of CrAIN layers obtained with one (CrAl) or two targets (Cr and Al) by magnetron sputtering[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,20127(7):2932-2937. |
| [8] | Mayrhofer PH;Willmann H;Reiter AE.Structure and phase evolution of Cr-Al-N coatings during annealing[J].Surface & Coatings Technology,200820(20):4935-4938. |
| [9] | 孔德军;付贵忠;王文昌;郭皓元;张垒;叶存冬.阴极弧离子镀制备AlCrN涂层的高温摩擦磨损行为[J].真空科学与技术学报,2014(7):700-706. |
| [10] | Reiter AE;Derflinger VH;Hanselmann B;Bachmann T;Sartory B.Investigation of the properties of Al1-xCrxN coatings prepared by cathodic arc evaporation[J].Surface & Coatings Technology,20057(7):2114-2122. |
| [11] | Makino Y..Application of band parameters to materials design [Review][J].ISIJ International,19989(9):925-934. |
| [12] | Fox-Rabinovich GS;Beake BD;Enchino JL;Veldhuis SC;Parkinson R;Shuster LS;Migranov MS.Effect of mechanical properties measured at room and elevated temperatures on the wear resistance of cutting tools with TiAlN and AlCrN coatings[J].Surface & Coatings Technology,200620/21(20/21):5738-5742. |
| [13] | Kimura A.;Kawate M.;Hasegawa H.;Suzuki T..Anisotropic lattice expansion and shrinkage of hexagonal TiAlN and CrAlN films[J].Surface & Coatings Technology,20030(0):367-370. |
| [14] | Xiaolu Pang;Huisheng Yang;Xuelian Liu;Kewei Gao;Yanbin Wang;Alex A. Volinsky;Alexandr A. Levin.Annealing effects on microstructure and mechanical properties of sputtered multilayer Cr_(1-x)A1_xN films[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,201118(18):5831-5837. |
| [15] | C. Sabitzer;J. Paulitsch;S. Kolozsvári;R. Rachbauer;P.H. Mayrhofer.Influence of bias potential and layer arrangement on structure and mechanical properties of arc evaporated Al-Cr-N coatings[J].Vacuum: Technology Applications & Ion Physics: The International Journal & Abstracting Service for Vacuum Science & Technology,2014:49-52. |
| [16] | 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,200211(11):2717-2744. |
| [17] | Zhang RF;Veprek S.Phase stabilities and spinodal decomposition in the Cr1-xAlxN system studied by ab initio LDA and thermodynamic modeling: Comparison with the Ti1-xAlxN and TiN/Si3N4 systems[J].Acta materialia,200714(14):4615-4624. |
| [18] | P.H. Mayrhofer;D. Music;Th. Reeswinkel.Structure, elastic properties and phase stability of Cr_(1-x)Al_xN[J].Acta materialia,200811(11):2469-2475. |
| [19] | Sanjines R.;Banakh O.;Rojas C.;Schmid PE.;Levy F..Electronic properties of Cr1-xAlxN thin films deposited by reactive magnetron sputtering[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,20020(0):312-317. |
| [20] | Yu-ping Feng;Li Zhang;Rong-xian Ke.Thermal stability and oxidation behavior of AlTiN, AlCrN and AlCrSiWN coatings[J].International Journal of Refractory Metals & Hard Materials,2014Mar.(Mar.):241-249. |
| [21] | Barshilia HC;Selvakumar N;Deepthi B;Rajam KS.A comparative study of reactive direct current magnetron sputtered CrAlN and CrN coatings[J].Surface & Coatings Technology,20066(6):2193-2201. |
| [22] | Lin J;Mishra B;Moore JJ;Sproul WD.A study of the oxidation behavior of CrN and CrAlN thin films in air using DSC and TGA analyses[J].Surface & Coatings Technology,200814(14):3272-3283. |
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%