1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 2 Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada
Theoretical Hardness of Zr3N4 Films
GAO Fa-Ming
1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 2 Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada
摘要The structures, energetics and properties for orthohombic Zr3N4 and cubic Zr3N4 are calculated by first−principles calculations. The agreement between the predicted properties with available experimental data is excellent. The cubic phase has a smaller volume (by 11.2%) and a slightly higher total energy (by 0.3 eV/pair), in comparison to the orthohombic phase. We elucidate the effects of stress on hardness of Zr3N4 films. The results show that the hardness of c−Zr3N4 increases up to 23% as the stress increases to 15 GPa.
Abstract：The structures, energetics and properties for orthohombic Zr3N4 and cubic Zr3N4 are calculated by first−principles calculations. The agreement between the predicted properties with available experimental data is excellent. The cubic phase has a smaller volume (by 11.2%) and a slightly higher total energy (by 0.3 eV/pair), in comparison to the orthohombic phase. We elucidate the effects of stress on hardness of Zr3N4 films. The results show that the hardness of c−Zr3N4 increases up to 23% as the stress increases to 15 GPa.
[1] McKenzie D R 1993 J. Vac. Sci. Technol. B 11 1928
[2] McKenzie D R, Muller D and Pailthorpe B A 1991 Phys. Rev. Lett. 67 773
[3] Sharda T, Soga T, Jimbo T and Umeno M 2001 Diamond Relat. Mater. 10 352
[4] Manish Chhowalla H and Emrah Unalan 2005 Nature Mater. 4 317
[5] Novikov N V and Dub S N 1996 Diamond Relat. Mater. 5 1026
[6] Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502
[7] Gao F M, Xu R and Liu K 2005 Phys. Rev. B 71 052103
[8] Gao F M 2004 Phys. Rev. B 69 094113
[9] Gao F M, Hou L, He Y H 2004 J. Phys. Chem. B 108 13069
[10] Lerch M, Fuglein E and Wrba J 1996 Z. Anorg. Allg. Chem. 622 367
[11] Zerr A, Miehe G and Riedel R 2003 Nature Mater. 2 185
[12] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[13] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[14] Vanderbilt D 1990 Phys. Rev. B 41 7892
[15] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. B 77 3865
[16] Le Page Y and Rodgers J R 2005 J. Appl. Cryst. 38 697
[17] Ching W Y, Xu Y N and Ouyang L 2002 Phys. Rev. B 66 235106
[18] Kroll P 2003 Phys. Rev. Lett. 90 125501
[19] Born M and Huang K 1954 Dynamical Theory of Crystal Lattices (London: Oxford University)
[20] Sattel S, Robertson J, Scheib M and Ehrhardt H 1996 Appl. Phys. Lett. 69 497
[21] Zhang S Y 1990 Chin. J. Chem. Phys. 4 109 (in Chinese)
[22] Gao F M and Gao L H 2010 J. Superhard Mater. 32 148
2011, Vol. 28 
