Fe2+取代对MgSiO3钙钛矿高温高压物性的影响

吴迪; 赵纪军; 田华

doi:10.7498/aps.62.049101

摘要

(Mg, Fe)SiO3钙钛矿是下地幔中最主要的候选矿物成分之一, 关于其高温高压特性的研究对于深层地幔状态的理解和地震波变化规律的探索具有重要意义. 应用第一性原理计算了MgSiO3和(Mg0.75, Fe0.25)SiO3在0–140 GPa静水压范围内的晶体结构和弹性模量, 并由Voigt-Reuss-Hill方程计算了地震波速随压力的变化, 利用准简谐近似下的Debye模型模拟了高温效应, 分析了Fe2+取代Mg2+后镁铁钙钛矿弹性和热学性质的变化, 推断Fe2+取代行为软化了MgSiO3等含镁的地球深部矿物的地震波速. 为解释地幔中某些区域的地震波速软化现象提供了一个有力的理论依据.

关键词:

钙钛矿 /
铁 /
高压 /
波速

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:

作者及机构信息

1.
沈阳航空航天大学理学院, 沈阳 110136;

2.
大连理工大学物理与光电工程学院, 高科技研究院, 大连 116024

基金项目: 国家自然科学基金(批准号:40874039)资助的课题.

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).

参考文献

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[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
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[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

施引文献

[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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