Elastic Properties of Rutile TiO2 at High Temperature
WANG Yan-Ju1,2, CHANG Jing1,2, TAN Li-Na2, CHEN Xiang-Rong 1,2,3
1College of Physical Science and Technology, Sichuan University, Chengdu 6100642Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 6100653International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
Elastic Properties of Rutile TiO2 at High Temperature
WANG Yan-Ju1,2;CHANG Jing1,2;TAN Li-Na2;CHEN Xiang-Rong 1,2,3
摘要Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory (DFT) and the quasi-harmonic Debye model. The six independent elastic constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli BH and GH, as well as the Debye temperature θD.
Abstract：Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory (DFT) and the quasi-harmonic Debye model. The six independent elastic constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli BH and GH, as well as the Debye temperature θD.
WANG Yan-Ju;CHANG Jing;TAN Li-Na;CHEN Xiang-Rong;. Elastic Properties of Rutile TiO2 at High Temperature[J]. 中国物理快报, 2007, 24(9): 2642-2645.
WANG Yan-Ju, CHANG Jing, TAN Li-Na, CHEN Xiang-Rong,. Elastic Properties of Rutile TiO2 at High Temperature. Chin. Phys. Lett., 2007, 24(9): 2642-2645.
[1] Yan M F and Rhodes W W 1981 Grain boundaries inSemiconductors ed Leamy H J, Pike G E and Seager C H (New York:North-Holland) [2] Koudriachova M V et al %, Harrison N M and de Leeuw S W2001 Phys. Rev.Lett. 86 1275 [3] Ostermann D et al %, Walther G and Schierbaum K D2005 Phys. Rev. B 71 235416 [4] Glassford K M and Chelikowsky J R 1992 Phys. Rev. B 46 1284 [5] Muscat J, Swamy V and Harrison N M 2002 Phys. Rev. B 65224112 [6] Isaak D G et al %, Carnes J D, Anderson O L and Cynn H1998 Phys. Chem.Minerals 26 31 [7] Hammer B et al %, Hansen L B and Norskov J K1999 Phys. Rev. B 59 7413 [8] Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200 [9] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 [10] Payne M C et al %, Teter M P, Allen D C, Arias T A and Joannopoulos J D1992 Rev. Mod. Phys. 64 1045 [11] Milan V et al %, Winker B, White J A, Packard C J, Payne M C, Akhmatskaya%E V and Nobes R H2002 Int. J. Quantum Chem. 77 895 [12] Murnaghan F D and Acad P N 1944 Proc. Natl. Acad. Sci.USA 30 244 [13]Reinhardt P, Hess B A and Causa M 1996 Int. J. QuantumChem. 58 297 [14] Lindan P J D et al %, Harrison N M, Gillan M J and White J A1997 Phys. Rev. B 55 15919 [15] Rosciszewski K et al %, Doll K, Paulus B, Fulde P and Stoll H1998 Phys. Rev. B 57 14667 [16]Cho E and Han S 2006 Phys. Rev. B 73 193202 [17]Burdett J K et al %, Hughbanks T, Miller G J, Richardson J W%and Smith J V1987 J. Am. Chem. Soc. 109 3639 [18] Gerward L and Olsen J S 1997 J. Appl. Crystallogr. 30 259 [19] Blanco M A, Francisco E and Luana V 2004 Comput. Phys.Commun. 158 57 [20] Ogata S, Lyetomi H and Tsurata K 1999 J. Appl. Phys. 86 6 [21] Swamy V and Gale J D 2000 Phys. Rev. B 62 9 [22] Manghnani M H 1969 J. Geophys. Res. 74 4317 [23] Steinle-Neumann G and Stixrude L and Cohen R E 1999 Phys. Rev. B 60 791 [24] Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Taubner) [25] Reuss A 1929 Z. Angew. Math. Mech. 9 55 [26] Hill R 1952 Proc. R. Soc. London A 65 350 [27] Anderson O L 1963 J. Phys. Chem. Solids 24 909 [28] Pascual J et al %, Camassel J and Mathieu H1978 Phys. Rev. B 185606 [29] Poumelec B et al %, Durham P Jand Guo G Y1991 J. Phys.Condens. Matter 3 8195 [30] Mo S Dand Ching W Y 1994 Phys. Rev. B 51 19
2007, Vol. 24 
