| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Theoretical Study of Elastic Properties of Tungsten Disilicide |
| XU Guo-Liang1, ZHANG Dong-Ling2, XIA Yao-Zheng1, LIU Xue-Feng1, LIU Yu-Fang1, ZHANG Xian-Zhou1 |
| 1College of Physics and Information Engineering, Henan Normal University, Xinxiang 4530072College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000 |
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| Cite this article: |
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XU Guo-Liang, ZHANG Dong-Ling, XIA Yao-Zheng et al 2009 Chin. Phys. Lett. 26 046302 |
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Abstract The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to analyse the lattice parameters, elastic constants, bulk moduli, shear moduli and Young's moduli of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. The athermal elastic constants of WSi2 are calculated as a function of pressure up to 35GPa. The relationship between bulk modulus and temperature up to 1200K is also obtained. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs function. The calculated results are in good agreement with the experimental data.
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| Keywords:
63.20.Dk
61.82.Bg
63.70.+h
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Received: 30 December 2008
Published: 25 March 2009
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| PACS: |
63.20.dk
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(First-principles theory)
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61.82.Bg
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(Metals and alloys)
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63.70.+h
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(Statistical mechanics of lattice vibrations and displacive phase transitions)
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[1] Kim H S, Yoon J K, Kim G H, Doh J M, Kwun S I and Hong K T2008 Intermetallics 16 360
[2] Nicolet M A and Lau S S 1983 VLSI Electronics:Microstructure Science (New York: Academic) p 329
[3] Schlesinger M E 1990 Chem. Rev. 90 607
[4] Ferrieu F, Viguier C, Cros A, Humbert A, Thomas O, Madar Rand Senateur J P 1987 Solid State Commun. 62 455
[5] Bhattacharyyua B K, Bylander D M and Kleinman L 1985 Phys. Rev. B 31 2049
[6] Weng S L 1984 Phys. Rev. B 29 2363
[7] Antonov V N, Antonov V N, Jepsen O, Andersen O K, BorghesiA, Bosio C, Marabelli F, Piaggi A, Guizzetti G and Nava F 1991 Phys. Rev. B 44 8437
[8] Andersen O K 1975 Phys. Rev. 12 3060
[9] Segall M D, Lindan Philip J D, Probert M J, Pickard C J,Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens.Matter 14 2717
[10] Hammer B, Hansen L B and N{\orskov J K 1999 Phys.Rev. B 59 7413
[11] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[12] Blanco M A, Francisco E and Lua\v{na V 2004 Comp.Phys. Commun. 158 57
[13] Fri\'{ak M, \v{Sob M and Vitek V 2003 Phys. Rev.B 68 184101
[14] Tanaka K, Nawata K and Yamamoto K 1999 Proceedingsof the US--Japan Workshop on Very High Temperature StructuralMaterials (Pittsburgh: Carnegie Mellon University) p 61
[15] Wang L, Song C F, Sun J Q, Hou Y, Li X G and Li Q X 2008 Chin. Phys. B 17 2197
[16] Samsonov G V, Grebenkina V G and Dvorina L A 2004 Powder Metal. Metal. Ceramics 8 292
[17] Nakamura M, Matsumoto S and Hirano T 1990 J. Mater.Sci. 25 3309
[18] Love A E H 1944 A Treatise on the MathematicalTheory of Elasticity 4{th edn (New York: Dover) p 100
[19] Anderson O L 1963 J. Phys. Chem. Solids 24909
[20] Wang Y J, Chang J, Tan L N and Chen X R 2007 Chin.Phys. Lett. 24 2642
[21] Wallace D C 1972 Thermodynamics of Crystals (NewYork: Wiley) Chapter 1
[22] Krontiras C, Suni I, d'Heurle F M, LeGoues F K and JoshiR 1987 J. Phys. F: Met. Phys. 17 1953 |
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