Fe~(2+)取代对MgSiO_3钙钛矿高温高压物性的影响
|
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—140GPa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.
(Mg,Fe)SiO 3-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 MgSiO 3 and(Mg 0.75,Fe 0.25)SiO 3 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 Fe 2+ on the thermoelastic property for silicate perovskite is discussed.Substitution of Fe 2+ for Mg 2+ 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.
(Mg,Fe)SiO 3-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 MgSiO 3 and(Mg 0.75,Fe 0.25)SiO 3 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 Fe 2+ on the thermoelastic property for silicate perovskite is discussed.Substitution of Fe 2+ for Mg 2+ 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.
引文
[1]Liu L1974Geophys.Res.Lett.1277
[2]Gong Z Z,Xie H S,Fei Y W,Zhang L,Deng L W,Jing F Q2005Earth Science Frontiers123(in Chinese)[龚自正,谢鸿森,费英伟,张莉,邓力维,经福谦2005地学前缘123]
[3]Dziewonski A M,Anderson D L1981Phys.Earth Planet In.25297
[4]Huang H J,Fei Y W,Cai L C,Jing F Q,Hu X J,Xie H S,Zhang L M,Gong Z Z2011Nature479513
[5]Karki B B,Wentzcovitch R M,de Gironcoli S,Baroni S2000Phys.Rev.B6214750
[6]Mao Z,Lin J F,Scott H P,Watson H C,Prakapenka V B,Xiao Y,Chow P,McCammon C2011Earth Planet Sci.Lett.309179
[7]Gong Z Z,Fei Y W,Dai F,Zhang L,Jing F Q2004Geophys.Res.Lett.31L04614
[8]Knittle E,Jeanloz R1987Science235668
[9]Funamori N,Yagi T,Utsumi W,Kondo T,Uchida T,Funamori M1996J.Geophys.Res.1018257
[10]Saxena S K,Dubrovinsky L S,Tutti F,Le Bihan T1999Am.Mineral.84226
[11]Fiquet G,Dewaele A,Andrault D,Kunz M,Le Bihan T2000Geophys.Res.Lett.2721
[12]Wu X,Qin S,Gu T T,Yang J,Manthilake G2011Phys.Earth Planet In.189151
[13]Karki B B2000Am.Mineral.851447
[14]Zhou L X,Hardy J R,Xu X1998Chin.Phys.Lett.15444
[15]Karki B B,Wentzcovitch R M,de Gironcoli S,Baroni S2001Geophys.Res.Lett.282699
[16]Deng L W,Zhao J J,Ji G F,Gong Z Z,Wei D Q2006Chin.Phys.Lett.232334
[17]Zhu F,Wu X,Qin S2012Solid.State.Commun.152984
[18]Oganov A R,Brodholt J P,Price G D2000Phys.Earth Planet In.122277
[19]Oganov A R,Brodholt J P,Price G D2001Earth Planet Sci.Lett.184555
[20]Speziale S,Milner A,Lee V E,Clark S M,Pasternak M P,Jeanloz R2005P.Natl.Acad.Sci.USA10217918
[21]Jeanloz R,Knittle E1989Phil.Trans.R.Soc.Lond.A328377
[22]McCammon C1997Nature387694
[23]Badro J,Rueff J P,Vanko′G,Monaco G,Fiquet G,Guyot F2004Science305383
[24]Blanco M A,Francisco E,Luana V2004Comput.Phys.Commun.15857
[25]Wu D,Zhao J J,Ji G F,Liu H,Gong Z Z,Guo Y X2009J.At.Mol.Phys.261123(in Chinese)[吴迪,赵纪军,姬广富,刘红,龚自正,郭永新2009原子与分子物理学报261123]
[26]Liu L,Du J G,Zhao J J,Liu H,Wu D,Zhao F L2008Comput.Phys.Commun.179417
[27]Perdew J P,Wang Y1992Phys.Rev.B4513244
[28]Perdew J P,Chevary J A,Vosko S H,Jackson K A,Pederson M R,Singh D J,Fiolhais C1992Phys.Rev.B466671
[29]Hamann D R,Schlter M,Chiang C1979Phys.Rev.Lett.431494
[30]Pfrommer B G,Cote M,Louie S G,Cohen M L1997J.Comput.Phys.131233
[31]Zhang F,Oganov A R2006Earth Planet Sci.Lett.249436
[32]Huang D,Pan Y2012High Pressure Res.32270
[33]Horiuchi H,Ito E,Weidner D J1987Am.Mineral.72357
[34]Kudoh Y,Prewitt C T,Finger L W,Darovskikh A,Ito E1990Geophys.Res.Lett.171481
[35]Wang Y,Weidner D J,Liebermann R C,Zhao Y1994Phys.Earth Planet In.8313
[36]Hill R1952PPSL.Sect.A65349
[37]Gan C K,Sewell T D,Challacomb M2004Phys.Rev.B69035116
[38]Wang H Y,Cui H B,Li C Y,Li X S,Wang K F2009Acta Phys.Sin.585598(in Chinese)[王海燕,崔红保,历长云,李旭升,王狂飞2009物理学报585598]
[39]Wang B,Liu Y,Ye J W2012Acta Phys.Sin.61186501(in Chinese)[王斌,刘颖,叶金文2012物理学报61186501]
[40]Yang Z J,Guo Y D,Linghu R F,Yang X D2012Chin.Phys.B21036301
[41]Zhao F L,Zhao J J,Liu H,Wu D,Liu L,Guo Y X2009J.At.Mol.Phys.2657(in Chinese)[赵福亮,赵纪军,刘红,吴迪,刘雷,郭永新2009原子与分子物理学报2657]
[42]Badro J,Struzhkin V V,Shu J F,Hemley R J,Mao H K,Kao C C,Rueff J P,Shen G Y1999Phys.Rev.Lett.834101
[43]Badro J,Fiquet G,Guyot F,Rueff J P,Struzhkin V V,Vanko G,Monaco G2003Science300789
[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 Y2004P.Natl.Acad.Sci.USA10114027
[45]Gong Z Z,Xie H S,Liu Y G,Huo H,Jing F Q,Guo J,Xu J A1999Chin.Phys.Lett.16695
[46]Jackson J M,Sturhahn W,Shen G Y,Zhao J Y,Hu M Y,Errandonea D,Bass J D,Fei Y W2005Am.Mineral.90199
[47]McCammon C,Kantor I,Narygina O,Rouquette J,Ponkratz U,Sergueev I,Mezouar M,Prakapenka V,Dubrovinsky L2008Nat.Geosci.1684
[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 J2008Nat.Geosci.1688
[49]Stackhouse S,Brodholt J P,Price G D2007Earth Planet Sci.Lett.253282
[50]Cohen R E,Mazin I I,Isaak D G1997Science275654
[51]Li L,Brodholt J P,Stackhouse S,Weidner D J,Alfredsson M,Price G D2005Geophys.Res.Lett.32L17307
[52]Umemoto K,Wentzcovitch R M,Yu Y G,Requist R2008Earth Planet Sci.Lett.276198
[53]Bengtson A,Persson K,Morgan D2008Earth Planet Sci.Lett.265535
[54]Bengtson A,Li J,Morgan D2009Geophys.Res.Lett.36L15301
[55]Mao H K,Hemley R J,Fei Y,Shu J F,Chen L C,Jephcoat A P,Wu Y,Bassett W A1991J.Geophys.Res.968069
[56]Kiefer B,Stixrude L,Wentzcovitch R M2002Geophys.Res.Lett.2934
[57]Yeganehhaeri A1994Phys.Earth Planet In.87111
[58]Wentzcovitch R M,Karki B B,Cococcioni M,de Gironcoli S2004Phys.Rev.Lett.92018501
[59]Sinogeikin S V,Zhang J,Bass J D2004Geophys.Res.Lett.31L06620
[60]Murakami M,Sinogeikin S V,Hellwig H,Bass J D,Li J2007Earth Planet Sci.:Lett.25647
[61]Gillet P,Daniel I,Guyot F,Matas J,Chervin J C2000Phys.Earth Planet In.117361
[62]Fiquet G,Dewaele A,Andrault D,Kunz M,Le Bihan T2000Geophys.Res.Lett.2721
[63]Karki B B,Stixrude L,Wentzcovitch R M2001Rev.Geophys.39507
[64]Liu L,Du J G,Liu W,Zhao J J,Liu H2010J.Phys.Chem.Solids711094
[65]Jacobs M H G,van den Berg A P2011Phys.Earth Planet In.18636
[66]Ceperley D M,Alder B J1980Phys.Rev.Lett.45566
[67]Perdew J P,Zunger A1981Phys.Rev.B235048
[2]Gong Z Z,Xie H S,Fei Y W,Zhang L,Deng L W,Jing F Q2005Earth Science Frontiers123(in Chinese)[龚自正,谢鸿森,费英伟,张莉,邓力维,经福谦2005地学前缘123]
[3]Dziewonski A M,Anderson D L1981Phys.Earth Planet In.25297
[4]Huang H J,Fei Y W,Cai L C,Jing F Q,Hu X J,Xie H S,Zhang L M,Gong Z Z2011Nature479513
[5]Karki B B,Wentzcovitch R M,de Gironcoli S,Baroni S2000Phys.Rev.B6214750
[6]Mao Z,Lin J F,Scott H P,Watson H C,Prakapenka V B,Xiao Y,Chow P,McCammon C2011Earth Planet Sci.Lett.309179
[7]Gong Z Z,Fei Y W,Dai F,Zhang L,Jing F Q2004Geophys.Res.Lett.31L04614
[8]Knittle E,Jeanloz R1987Science235668
[9]Funamori N,Yagi T,Utsumi W,Kondo T,Uchida T,Funamori M1996J.Geophys.Res.1018257
[10]Saxena S K,Dubrovinsky L S,Tutti F,Le Bihan T1999Am.Mineral.84226
[11]Fiquet G,Dewaele A,Andrault D,Kunz M,Le Bihan T2000Geophys.Res.Lett.2721
[12]Wu X,Qin S,Gu T T,Yang J,Manthilake G2011Phys.Earth Planet In.189151
[13]Karki B B2000Am.Mineral.851447
[14]Zhou L X,Hardy J R,Xu X1998Chin.Phys.Lett.15444
[15]Karki B B,Wentzcovitch R M,de Gironcoli S,Baroni S2001Geophys.Res.Lett.282699
[16]Deng L W,Zhao J J,Ji G F,Gong Z Z,Wei D Q2006Chin.Phys.Lett.232334
[17]Zhu F,Wu X,Qin S2012Solid.State.Commun.152984
[18]Oganov A R,Brodholt J P,Price G D2000Phys.Earth Planet In.122277
[19]Oganov A R,Brodholt J P,Price G D2001Earth Planet Sci.Lett.184555
[20]Speziale S,Milner A,Lee V E,Clark S M,Pasternak M P,Jeanloz R2005P.Natl.Acad.Sci.USA10217918
[21]Jeanloz R,Knittle E1989Phil.Trans.R.Soc.Lond.A328377
[22]McCammon C1997Nature387694
[23]Badro J,Rueff J P,Vanko′G,Monaco G,Fiquet G,Guyot F2004Science305383
[24]Blanco M A,Francisco E,Luana V2004Comput.Phys.Commun.15857
[25]Wu D,Zhao J J,Ji G F,Liu H,Gong Z Z,Guo Y X2009J.At.Mol.Phys.261123(in Chinese)[吴迪,赵纪军,姬广富,刘红,龚自正,郭永新2009原子与分子物理学报261123]
[26]Liu L,Du J G,Zhao J J,Liu H,Wu D,Zhao F L2008Comput.Phys.Commun.179417
[27]Perdew J P,Wang Y1992Phys.Rev.B4513244
[28]Perdew J P,Chevary J A,Vosko S H,Jackson K A,Pederson M R,Singh D J,Fiolhais C1992Phys.Rev.B466671
[29]Hamann D R,Schlter M,Chiang C1979Phys.Rev.Lett.431494
[30]Pfrommer B G,Cote M,Louie S G,Cohen M L1997J.Comput.Phys.131233
[31]Zhang F,Oganov A R2006Earth Planet Sci.Lett.249436
[32]Huang D,Pan Y2012High Pressure Res.32270
[33]Horiuchi H,Ito E,Weidner D J1987Am.Mineral.72357
[34]Kudoh Y,Prewitt C T,Finger L W,Darovskikh A,Ito E1990Geophys.Res.Lett.171481
[35]Wang Y,Weidner D J,Liebermann R C,Zhao Y1994Phys.Earth Planet In.8313
[36]Hill R1952PPSL.Sect.A65349
[37]Gan C K,Sewell T D,Challacomb M2004Phys.Rev.B69035116
[38]Wang H Y,Cui H B,Li C Y,Li X S,Wang K F2009Acta Phys.Sin.585598(in Chinese)[王海燕,崔红保,历长云,李旭升,王狂飞2009物理学报585598]
[39]Wang B,Liu Y,Ye J W2012Acta Phys.Sin.61186501(in Chinese)[王斌,刘颖,叶金文2012物理学报61186501]
[40]Yang Z J,Guo Y D,Linghu R F,Yang X D2012Chin.Phys.B21036301
[41]Zhao F L,Zhao J J,Liu H,Wu D,Liu L,Guo Y X2009J.At.Mol.Phys.2657(in Chinese)[赵福亮,赵纪军,刘红,吴迪,刘雷,郭永新2009原子与分子物理学报2657]
[42]Badro J,Struzhkin V V,Shu J F,Hemley R J,Mao H K,Kao C C,Rueff J P,Shen G Y1999Phys.Rev.Lett.834101
[43]Badro J,Fiquet G,Guyot F,Rueff J P,Struzhkin V V,Vanko G,Monaco G2003Science300789
[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 Y2004P.Natl.Acad.Sci.USA10114027
[45]Gong Z Z,Xie H S,Liu Y G,Huo H,Jing F Q,Guo J,Xu J A1999Chin.Phys.Lett.16695
[46]Jackson J M,Sturhahn W,Shen G Y,Zhao J Y,Hu M Y,Errandonea D,Bass J D,Fei Y W2005Am.Mineral.90199
[47]McCammon C,Kantor I,Narygina O,Rouquette J,Ponkratz U,Sergueev I,Mezouar M,Prakapenka V,Dubrovinsky L2008Nat.Geosci.1684
[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 J2008Nat.Geosci.1688
[49]Stackhouse S,Brodholt J P,Price G D2007Earth Planet Sci.Lett.253282
[50]Cohen R E,Mazin I I,Isaak D G1997Science275654
[51]Li L,Brodholt J P,Stackhouse S,Weidner D J,Alfredsson M,Price G D2005Geophys.Res.Lett.32L17307
[52]Umemoto K,Wentzcovitch R M,Yu Y G,Requist R2008Earth Planet Sci.Lett.276198
[53]Bengtson A,Persson K,Morgan D2008Earth Planet Sci.Lett.265535
[54]Bengtson A,Li J,Morgan D2009Geophys.Res.Lett.36L15301
[55]Mao H K,Hemley R J,Fei Y,Shu J F,Chen L C,Jephcoat A P,Wu Y,Bassett W A1991J.Geophys.Res.968069
[56]Kiefer B,Stixrude L,Wentzcovitch R M2002Geophys.Res.Lett.2934
[57]Yeganehhaeri A1994Phys.Earth Planet In.87111
[58]Wentzcovitch R M,Karki B B,Cococcioni M,de Gironcoli S2004Phys.Rev.Lett.92018501
[59]Sinogeikin S V,Zhang J,Bass J D2004Geophys.Res.Lett.31L06620
[60]Murakami M,Sinogeikin S V,Hellwig H,Bass J D,Li J2007Earth Planet Sci.:Lett.25647
[61]Gillet P,Daniel I,Guyot F,Matas J,Chervin J C2000Phys.Earth Planet In.117361
[62]Fiquet G,Dewaele A,Andrault D,Kunz M,Le Bihan T2000Geophys.Res.Lett.2721
[63]Karki B B,Stixrude L,Wentzcovitch R M2001Rev.Geophys.39507
[64]Liu L,Du J G,Liu W,Zhao J J,Liu H2010J.Phys.Chem.Solids711094
[65]Jacobs M H G,van den Berg A P2011Phys.Earth Planet In.18636
[66]Ceperley D M,Alder B J1980Phys.Rev.Lett.45566
[67]Perdew J P,Zunger A1981Phys.Rev.B235048
版权所有：© 2023 中国地质图书馆 中国地质调查局地学文献中心