Effect of substitution Fe2+ on physical properties of MgSiO3 perovskite at high temperature and high pressure

Wu Di; Zhao Ji-Jun; Tian Hua

doi:10.7498/aps.62.049101

Abstract

(Mg, Fe)SiO3-perovskite is currently considered to be the most abundant mineral in the earth’s lower mantle. Its behavior at high temperature and high pressure is crucial for interpreting conditions at the deep level of the mantle, variations of seismic waves, and so on. Equilibrium crystal structures and mechanics properties of MgSiO3 and (Mg0.75, Fe0.25)SiO3 are determined using first-principles calculations in a series of hydrostatic pressures up to 140 GPa. Seismic wave velocity as a function of pressure is derived from the Voigt-Reuss-Hill scheme. Their thermodynamic quantities under the conditions of the lower mantle’s pressures and temperatures are computed by means of the Debye model within the quasi-harmonic approximation. The substitution effect of Fe2+ on the thermoelastic property for silicate perovskite is discussed. Substitution of Fe2+ for Mg2+ can provoke softening wave velocity phenomenon arising from the minerals containing Mg element located in the earth interior. The present theoretical results are useful for interpreting seismic wave velocity softened in certain areas of the mantle.

Keywords:

Authors and contacts

1.
School of Science, Shenyang Aerospace University, Shenyang 110136, China;
2.
School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 40874039).

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[49]	Stackhouse S, Brodholt J P, Price G D 2007 Earth Planet Sci. Lett. 253 282
[50]	Cohen R E, Mazin I I, Isaak D G 1997 Science 275 654
[51]	Li L, Brodholt J P, Stackhouse S, Weidner D J, Alfredsson M, Price G D 2005 Geophys. Res. Lett. 32 L17307
[52]	Umemoto K, Wentzcovitch R M, Yu Y G, Requist R 2008 Earth Planet Sci. Lett. 276 198
[53]	Bengtson A, Persson K, Morgan D 2008 Earth Planet Sci. Lett. 265 535
[54]	Bengtson A, Li J, Morgan D 2009 Geophys. Res. Lett. 36 L15301
[55]	Mao H K, Hemley R J, Fei Y, Shu J F, Chen L C, Jephcoat A P, Wu Y, Bassett W A 1991 J. Geophys. Res. 96 8069
[56]	Kiefer B, Stixrude L, Wentzcovitch R M 2002 Geophys. Res. Lett. 29 34
[57]	Yeganehhaeri A 1994 Phys. Earth Planet In. 87 111
[58]	Wentzcovitch R M, Karki B B, Cococcioni M, de Gironcoli S 2004 Phys. Rev. Lett. 92 018501
[59]	Sinogeikin S V, Zhang J, Bass J D 2004 Geophys. Res. Lett. 31 L06620
[60]	Murakami M, Sinogeikin S V, Hellwig H, Bass J D, Li J 2007 Earth Planet Sci.: Lett. 256 47
[61]	Gillet P, Daniel I, Guyot F, Matas J, Chervin J C 2000 Phys. Earth Planet In. 117 361
[62]	Fiquet G, Dewaele A, Andrault D, Kunz M, Le Bihan T 2000 Geophys. Res. Lett. 27 21
[63]	Karki B B, Stixrude L, Wentzcovitch R M 2001 Rev. Geophys. 39 507
[64]	Liu L, Du J G, Liu W, Zhao J J, Liu H 2010 J. Phys. Chem. Solids 71 1094
[65]	Jacobs M H G, van den Berg A P 2011 Phys. Earth Planet In. 186 36
[66]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[67]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048

Cited By

[1]	Liu L 1974 Geophys. Res. Lett. 1 277
[2]	Gong Z Z, Xie H S, Fei Y W, Zhang L, Deng L W, Jing F Q 2005 Earth Science Frontiers 12 3 (in Chinese) [龚自正, 谢鸿森, 费英伟, 张莉, 邓力维, 经福谦 2005 地学前缘 12 3]
[3]	Dziewonski A M, Anderson D L 1981 Phys. Earth Planet In. 25 297
[4]	Huang H J, Fei Y W, Cai L C, Jing F Q, Hu X J, Xie H S, Zhang L M, Gong Z Z 2011 Nature 479 513
[5]	Karki B B, Wentzcovitch R M, de Gironcoli S, Baroni S 2000 Phys. Rev. B 62 14750
[6]	Mao Z, Lin J F, Scott H P, Watson H C, Prakapenka V B, Xiao Y, Chow P, McCammon C 2011 Earth Planet Sci. Lett. 309 179
[7]	Gong Z Z, Fei Y W, Dai F, Zhang L, Jing F Q 2004 Geophys. Res. Lett. 31 L04614
[8]	Knittle E, Jeanloz R 1987 Science 235 668
[9]	Funamori N, Yagi T, Utsumi W, Kondo T, Uchida T, Funamori M 1996 J. Geophys. Res. 101 8257
[10]	Saxena S K, Dubrovinsky L S, Tutti F, Le Bihan T 1999 Am. Mineral. 84 226
[11]	Fiquet G, Dewaele A, Andrault D, Kunz M, Le Bihan T 2000 Geophys. Res. Lett. 27 21
[12]	Wu X, Qin S, Gu T T, Yang J, Manthilake G 2011 Phys. Earth Planet In. 189 151
[13]	Karki B B 2000 Am. Mineral. 85 1447
[14]	Zhou L X, Hardy J R, Xu X 1998 Chin. Phys. Lett. 15 444
[15]	Karki B B, Wentzcovitch R M, de Gironcoli S, Baroni S 2001 Geophys. Res. Lett. 28 2699
[16]	Deng L W, Zhao J J, Ji G F, Gong Z Z, Wei D Q 2006 Chin. Phys. Lett. 23 2334
[17]	Zhu F, Wu X, Qin S 2012 Solid. State. Commun. 152 984
[18]	Oganov A R, Brodholt J P, Price G D 2000 Phys. Earth Planet In. 122 277
[19]	Oganov A R, Brodholt J P, Price G D 2001 Earth Planet Sci. Lett. 184 555
[20]	Speziale S, Milner A, Lee V E, Clark S M, Pasternak M P, Jeanloz R 2005 P. Natl. Acad. Sci. USA 102 17918
[21]	Jeanloz R, Knittle E 1989 Phil. Trans. R. Soc. Lond. A 328 377
[22]	McCammon C 1997 Nature 387 694
[23]	Badro J, Rueff J P, Vankó G, Monaco G, Fiquet G, Guyot F 2004 Science 305 383
[24]	Blanco M A, Francisco E, Luana V 2004 Comput. Phys. Commun. 158 57
[25]	Wu D, Zhao J J, Ji G F, Liu H, Gong Z Z, Guo Y X 2009 J. At. Mol. Phys. 26 1123 (in Chinese) [吴迪, 赵纪军, 姬广富, 刘红, 龚自正, 郭永新2009 原子与分子 26 1123]
[26]	Liu L, Du J G, Zhao J J, Liu H, Wu D, Zhao F L 2008 Comput. Phys. Commun. 179 417
[27]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[28]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[29]	Hamann D R, Schlüter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[30]	Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[31]	Zhang F, Oganov A R 2006 Earth Planet Sci. Lett. 249 436
[32]	Huang D, Pan Y 2012 High Pressure Res. 32 270
[33]	Horiuchi H, Ito E, Weidner D J 1987 Am. Mineral. 72 357
[34]	Kudoh Y, Prewitt C T, Finger L W, Darovskikh A, Ito E 1990 Geophys. Res. Lett. 17 1481
[35]	Wang Y, Weidner D J, Liebermann R C, Zhao Y 1994 Phys. Earth Planet In. 83 13
[36]	Hill R 1952 PPSL. Sect. A 65 349
[37]	Gan C K, Sewell T D, Challacomb M 2004 Phys. Rev. B 69 035116
[38]	Wang H Y, Cui H B, Li C Y, Li X S, Wang K F 2009 Acta Phys. Sin. 58 5598 (in Chinese) [王海燕, 崔红保, 历长云, 李旭升, 王狂飞 2009 58 5598]
[39]	Wang B, Liu Y, Ye J W 2012 Acta Phys. Sin. 61 186501 (in Chinese) [王斌, 刘颖, 叶金文 2012 61 186501]
[40]	Yang Z J, Guo Y D, Linghu R F, Yang X D 2012 Chin. Phys. B 21 036301
[41]	Zhao F L, Zhao J J, Liu H, Wu D, Liu L, Guo Y X 2009 J. At. Mol. Phys. 26 57 (in Chinese) [赵福亮, 赵纪军, 刘红, 吴迪, 刘雷, 郭永新 2009 原子与分子 26 57]
[42]	Badro J, Struzhkin V V, Shu J F, Hemley R J, Mao H K, Kao C C, Rueff J P, Shen G Y 1999 Phys. Rev. Lett. 83 4101
[43]	Badro J, Fiquet G, Guyot F, Rueff J P, Struzhkin V V, Vanko G, Monaco G 2003 Science 300 789
[44]	Li J, Struzhkin V V, Mao H K, Shu J F, Hemley R J, Fei Y W, Mysen B, Dera P, Prakapenka V, Shen G Y 2004 P. Natl. Acad. Sci. USA 101 14027
[45]	Gong Z Z, Xie H S, Liu Y G, Huo H, Jing F Q, Guo J, Xu J A 1999 Chin. Phys. Lett. 16 695
[46]	Jackson J M, Sturhahn W, Shen G Y, Zhao J Y, Hu M Y, Errandonea D, Bass J D, Fei Y W 2005 Am. Mineral. 90 199
[47]	McCammon C, Kantor I, Narygina O, Rouquette J, Ponkratz U, Sergueev I, Mezouar M, Prakapenka V, Dubrovinsky L 2008 Nat. Geosci. 1 684
[48]	Lin J F, Watson H, Vanko G, Alp E E, Prakapenka V B, Dera P, Struzhkin V V, Kubo A, Zhao J, McCammon C, Evans W J 2008 Nat. Geosci. 1 688
[49]	Stackhouse S, Brodholt J P, Price G D 2007 Earth Planet Sci. Lett. 253 282
[50]	Cohen R E, Mazin I I, Isaak D G 1997 Science 275 654
[51]	Li L, Brodholt J P, Stackhouse S, Weidner D J, Alfredsson M, Price G D 2005 Geophys. Res. Lett. 32 L17307
[52]	Umemoto K, Wentzcovitch R M, Yu Y G, Requist R 2008 Earth Planet Sci. Lett. 276 198
[53]	Bengtson A, Persson K, Morgan D 2008 Earth Planet Sci. Lett. 265 535
[54]	Bengtson A, Li J, Morgan D 2009 Geophys. Res. Lett. 36 L15301
[55]	Mao H K, Hemley R J, Fei Y, Shu J F, Chen L C, Jephcoat A P, Wu Y, Bassett W A 1991 J. Geophys. Res. 96 8069
[56]	Kiefer B, Stixrude L, Wentzcovitch R M 2002 Geophys. Res. Lett. 29 34
[57]	Yeganehhaeri A 1994 Phys. Earth Planet In. 87 111
[58]	Wentzcovitch R M, Karki B B, Cococcioni M, de Gironcoli S 2004 Phys. Rev. Lett. 92 018501
[59]	Sinogeikin S V, Zhang J, Bass J D 2004 Geophys. Res. Lett. 31 L06620
[60]	Murakami M, Sinogeikin S V, Hellwig H, Bass J D, Li J 2007 Earth Planet Sci.: Lett. 256 47
[61]	Gillet P, Daniel I, Guyot F, Matas J, Chervin J C 2000 Phys. Earth Planet In. 117 361
[62]	Fiquet G, Dewaele A, Andrault D, Kunz M, Le Bihan T 2000 Geophys. Res. Lett. 27 21
[63]	Karki B B, Stixrude L, Wentzcovitch R M 2001 Rev. Geophys. 39 507
[64]	Liu L, Du J G, Liu W, Zhao J J, Liu H 2010 J. Phys. Chem. Solids 71 1094
[65]	Jacobs M H G, van den Berg A P 2011 Phys. Earth Planet In. 186 36
[66]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[67]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048

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