High-pressure experimental and computational XANES studies of (Mg,Fe)(Si,Al)O3 perovskite and (Mg,Fe)O ferropericlase as in the Earth's lower mantle

被引：19

作者：

Narygina, O. ^{[1
]}

Mattesini, M. ^{[2
]}

Kantor, I. ^{[3
]}

Pascarelli, S. ^{[4
]}

Wu, X. ^{[1
]}

Aquilanti, G. ^{[4
]}

McCammon, C. ^{[1
]}

Dubrovinsky, L. ^{[1
]}

机构：

[1] Univ Bayreuth, Bayer Geoinst, D-95440 Bayreuth, Germany

[2] Univ Complutense Madrid, Dept Fis Tierra Astron & Astrofis 1, E-28040 Madrid, Spain

[3] Univ Chicago, CARS, Chicago, IL 60637 USA

[4] European Synchrotron Radiat Facil, F-38043 Grenoble, France

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 17期

关键词：

ab initio calculations; band structure; Earth mantle; high-pressure effects; iron compounds; magnesium compounds; magnetic transitions; XANES; ABSORPTION-SPECTROSCOPY; MOSSBAUER-SPECTROSCOPY; SYNCHROTRON MOSSBAUER; OXIDATION-STATE; SPIN TRANSITION; IRON; TEMPERATURE; SPECTRA;

D O I：

10.1103/PhysRevB.79.174115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Seven iron-containing oxides and silicates including (Mg-0.88,Fe-0.12)SiO, (Mg-0.86,Fe-0.14)(Si-0.98,Al-0.02)O-3 perovskites, and (Mg-0.80,Fe-0.20) ferropericlase were studied using Fe K-edge x-ray absorption near edge spectroscopy under pressure up to 85 GPa at ambient temperature. First-principles calculations of Fe K-edges of (Mg-0.88,Fe-0.12)SiO perovskite and (Mg-0.80,Fe-0.20)O ferropericlase were performed using a spin-dependent method. The amount and quality of the data collected allows performance of a systematic study of the absorption edge features as a function of pressure in these geophysically important systems, providing direct experimental validation for band-structure calculations. The comparison between experiment and theory allows analyzing in detail the effect of Fe valence and spin state modifications on the spectra, allowing to confirm qualitatively the presence of a pressure induced spin pairing transition in (Mg,Fe)O ferropericlase and a high-spin intermediate spin crossover in (Mg,Fe)(Si,Al)O-3 perovskite.

引用

页数：10

共 24 条

[1] INFLUENCE OF NONSTOICHIOMETRY ON THE VERWEY TRANSITION [J].

ARAGON, R ;

BUTTREY, DJ ;

SHEPHERD, JP ;

HONIG, JM .

PHYSICAL REVIEW B, 1985, 31 (01) :430-436

[2] Electronic transitions in perovskite:: Possible nonconvecting layers in the lower mantle [J].

Badro, J ;

Rueff, JP ;

Vankó, G ;

Monaco, G ;

Fiquet, G ;

Guyot, F .

SCIENCE, 2004, 305 (5682) :383-386

[3] XANES calibrations for the oxidation state of iron in a silicate glass [J].

Berry, AJ ;

O'Neill, HS ;

Jayasuriya, KD ;

Campbell, SJ ;

Foran, GJ .

AMERICAN MINERALOGIST, 2003, 88 (07) :967-977

[4]

Blaha P, 2001, CALCULATING CRYSTAL, V60

[5]

BURNS RG, 1970, MINERALOGICAL APPL C, P15

[6] Experimental evidence for the existence of iron-rich metal in the Earth's lower mantle [J].

Frost, DJ ;

Liebske, C ;

Langenhorst, F ;

McCammon, CA ;

Tronnes, RG ;

Rubie, DC .

NATURE, 2004, 428 (6981) :409-412

[7] A synchrotron Mossbauer spectroscopy study of (Mg,Fe)SiO3 perovskite up to 120 GPa [J].

Jackson, JM ;

Sturhahn, W ;

Shen, GY ;

Zhao, JY ;

Hu, MY ;

Errandonea, D ;

Bass, JD ;

Fei, YW .

AMERICAN MINERALOGIST, 2005, 90 (01) :199-205

[8] Extraction of the fine structure from x-ray absorption spectra [J].

Klementev, KV .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2001, 34 (02) :209-217

[9] Mossbauer and ELNES spectroscopy of (Mg,Fe)(Si,Al)O3 perovskite:: a highly oxidised component of the lower mantle [J].

Lauterbach, S ;

McCammon, CA ;

van Aken, P ;

Langenhorst, F ;

Seifert, F .

CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 2000, 138 (01) :17-26

[10] Pressure effect on the electronic structure of iron in (Mg,Fe)(Si,Al)O3 perovskite:: a combined synchrotron Mossbauer and X-ray emission spectroscopy study up to 100 GPa [J].

Li, J. ;

Sturhahn, W. ;

Jackson, J. M. ;

Struzhkin, V. V. ;

Lin, J. F. ;

Zhao, J. ;

Mao, H. K. ;

Shen, G. .

PHYSICS AND CHEMISTRY OF MINERALS, 2006, 33 (8-9) :575-585

← 1 2 3 →