NSF Award Search: Award # 0635990 - Collaborative Research: Quantum Mechanical Modeling of Major Mantle Materials

National Science Foundation

Award Abstract # 0635990

Collaborative Research: Quantum Mechanical Modeling of Major Mantle Materials

NSF Org:	EAR Division Of Earth Sciences
Awardee:	REGENTS OF THE UNIVERSITY OF MINNESOTA
Initial Amendment Date:	January 19, 2007
Latest Amendment Date:	December 3, 2008
Award Number:	0635990
Award Instrument:	Continuing Grant
Program Manager:	Robin Reichlin rreichli@nsf.gov (703)292-8556 EAR Division Of Earth Sciences GEO Directorate For Geosciences
Start Date:	February 1, 2007
End Date:	January 31, 2010 (Estimated)
Total Intended Award Amount:	$420,000.00
Total Awarded Amount to Date:	$420,000.00
Funds Obligated to Date:	FY 2007 = $139,020.00 FY 2008 = $138,270.00 FY 2009 = $142,710.00
History of Investigator:	Renata Wentzcovitch (Principal Investigator) rmw2150@columbia.edu
Awardee Sponsored Research Office:	University of Minnesota-Twin Cities 200 OAK ST SE # 224 MINNEAPOLIS MN US 55455-2009 (612)624-5599
Sponsor Congressional District:	05
Primary Place of Performance:	University of Minnesota-Twin Cities 200 OAK ST SE # 224 MINNEAPOLIS MN US 55455-2009
Primary Place of Performance Congressional District:	05
Unique Entity Identifier (UEI):	KABJZBBJ4B54
Parent UEI:	CB47L9C9MDX1
NSF Program(s):	Petrology and Geochemistry, Geophysics
Primary Program Source:	040100 NSF RESEARCH & RELATED ACTIVIT 040100 NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s):	0000, OTHR
Program Element Code(s):	1573, 1574
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.050

ABSTRACT

The investigators continue to see an ever-widening frontier of discovery in the first principles study of mantle materials. In their last renewal, the team proposed a major new expansion in the scope of their research from the study of the physical properties of individual mantle phases, towards an understanding of the interaction among them through phase transitions and chemical exchange. This widening of focus from the mineralogical towards the petrological has been very successful, and has been essential for continuing progress in understanding the origin of mantle structure, its composition, and evolution.

The PIs now propose significant advances in the realm of application of first principles methods to mantle materials. This proposal is based on the firm foundations of past success: they have developed all the tools that are needed to accomplish these goals, and have already obtained encouraging results in all areas. The investigators expect that their research will make key contributions to understanding: 1) The origins of lateral heterogeneity in the mantle, through investigations of the physical properties of solid solutions, including the influence of the high-spin to low-spin transition in iron. 2) The interpretation of samples of possible lower mantle origin, via predictions of phase equilibria and element partitioning among coexisting mantle phases including those on the enstatite-corundum join and in the MgO-FeO-SiO2 system. 3) The amount of water in Earth's mantle, through predictions of hydrogen solubility in nominally anhydrous phases, investigations of the stability of hydrous phases, and predictions of electrical conductivity. Mentoring of young scientists will continue to be an important part of the broader impacts of this research, including training of students and post-docs within the research groups and broader education facilitated by VLab, the Virtual Laboratory for Earth and planetary materials, and CIDER, the Cooperative Institute for Deep Earth Research.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch "H-disorder and vibrational properties of ä-AlOOH under pressure" Am. Mineral., , v.93 , 2008 DOI:10.1073_pnas.0711925105

J. F. Lin, S. Jacobsen, R. M. Wentzcovitch "Electronic spin transition of iron in Earth?s lower mantle" EOS, 88,13 (2007). , v.88 , 2007 , p.13

C. R. S. da Silva, P. R. C. da Silveira, B. B. Karki, R. M Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, G. Erlebacher, D. A. Yuen "Virtual Laboratory for Planetary Materials: System Service Architecture Overview" Phys. Earth Planet. Int. - Special Issue: Computational Challenges , v.162 , 2008 , p.321 DOI: 10.1016/j.pepi.2007.04.018

P. da Silveira, C. R. S. da Silva, and R. M. Wentzcovitch "Metadata and metadata management in Vlab" Comp. Phys. Rep. , v.178 , 2008 DOI: 10.1016/j.cpc.2007.09.001

Z.Wu and R. M. Wentzcovitch "Vibrational and thermodynamic properties of wadsleyite" J. Geophys. Res. , v.112 , 2007 , p.B1220 DOI:10.1029/2007JB005036, 2007

Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose "P-V-T relations in MgO: an ultrahigh P-T scale for planetary sciences applications" J. Geophys. Res. , v.113 , 2008 , p.B06 DOI: 10.1029/2007JB005275

P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya "First principles prediction of crystal structures at high temperatures using the quasiharmonic approximation" Phys. Rev. B , v.76 , 2007 , p.064116 DOI: 10.1103/PhysRevB.76.064116

K. Umemoto and R. Wentzcovitch "Prediction of a U2S3-type polymorph in alumina at 3.7 Mbar" Proc. Natl, Acad. Sc. USA, , v.105 , 2008 DOI: 10.1073/pnas.0711925105

Wentzcovitch, RMM "Spin transition in magnesiowustite in Earth's lower mantle." GEOCHIMICA ET COSMOCHIMICA ACTA , v.71 , 2007 , p.A1103 View record at Web of Science

Carrier, P; Wentzcovitch, R; Tsuchiya, J "First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation" PHYSICAL REVIEW B , v.76 , 2007 View record at Web of Science 10.1103/PhysRevB.76.06411

Yu, YG; Wentzcovitch, RM; Tsuchiya, T; Umemoto, K; Weidner, DJ "First principles investigation of the postspinel transition in Mg2SiO4" GEOPHYSICAL RESEARCH LETTERS , v.34 , 2007 View record at Web of Science 10.1029/2007GL02946

(Showing: 1 - 10 of 32)

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