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Title: Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi 3O 8)

Abstract

Albite (NaAlSi 3O 8) is an aluminosilicate mineral. Its crystal structure consists of 3-D framework of Al and Si tetrahedral units. We have used Density Functional Theory to investigate the high-pressure behavior of the crystal structure and how it affects the elasticity of albite. Our results indicate elastic softening between 6–8 GPa. This is observed in all the individual elastic stiffness components. Our analysis indicates that the softening is due to the response of the three-dimensional tetrahedral framework, in particular by the pressure dependent changes in the tetrahedral tilts. At pressure <6 GPa, the PAW-GGA can be described by a Birch-Murnaghan equation of state with V GGA 0 = 687.4Å 3, K GGA 0 = 51.7 GPa, and G GGA 0 = 4.7. The shear modulus and its pressure derivative are K ⊕GGA 0 = 33.7 GPa, and G ⊕GGA 0 = 2.9. At 1 bar, the azimuthal compressional and shear wave anisotropy AV GGA P = 42.8%, and AV GGA S = 50.1%. We also investigate the densification of albite to a mixture of jadeite and quartz. The transformation is likely to cause a discontinuity in density, compressional, and shear wave velocity across the crust and mantle. Furthermore, thismore » could partially account for the Mohorovicic discontinuity in thickened continental crustal regions.« less

Authors:
 [1];  [2];  [3];  [4];  [1];  [5]
  1. Florida State Univ., Tallahassee, FL (United States)
  2. Univ. Montpellier, Montpellier (France)
  3. Univ. of Pittsburgh, Pittsburgh, PA (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
  5. Cornell Univ., Ithaca, NY (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1344523
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; albite; density functional theory; earth’s crust; elasticity; high-pressure; electronic structure; mineralogy

Citation Formats

Mookherjee, Mainak, Mainprice, David, Maheshwari, Ketan, Heinonen, Olle, Patel, Dhenu, and Hariharan, Anant. Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi3O8). United States: N. p., 2016. Web. doi:10.1038/srep34815.
Mookherjee, Mainak, Mainprice, David, Maheshwari, Ketan, Heinonen, Olle, Patel, Dhenu, & Hariharan, Anant. Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi3O8). United States. doi:10.1038/srep34815.
Mookherjee, Mainak, Mainprice, David, Maheshwari, Ketan, Heinonen, Olle, Patel, Dhenu, and Hariharan, Anant. Thu . "Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi3O8)". United States. doi:10.1038/srep34815. https://www.osti.gov/servlets/purl/1344523.
@article{osti_1344523,
title = {Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi3O8)},
author = {Mookherjee, Mainak and Mainprice, David and Maheshwari, Ketan and Heinonen, Olle and Patel, Dhenu and Hariharan, Anant},
abstractNote = {Albite (NaAlSi3O8) is an aluminosilicate mineral. Its crystal structure consists of 3-D framework of Al and Si tetrahedral units. We have used Density Functional Theory to investigate the high-pressure behavior of the crystal structure and how it affects the elasticity of albite. Our results indicate elastic softening between 6–8 GPa. This is observed in all the individual elastic stiffness components. Our analysis indicates that the softening is due to the response of the three-dimensional tetrahedral framework, in particular by the pressure dependent changes in the tetrahedral tilts. At pressure <6 GPa, the PAW-GGA can be described by a Birch-Murnaghan equation of state with VGGA0 = 687.4Å3, KGGA0 = 51.7 GPa, and GGGA0 = 4.7. The shear modulus and its pressure derivative are K⊕GGA0 = 33.7 GPa, and G⊕GGA0 = 2.9. At 1 bar, the azimuthal compressional and shear wave anisotropy AVGGAP = 42.8%, and AVGGAS = 50.1%. We also investigate the densification of albite to a mixture of jadeite and quartz. The transformation is likely to cause a discontinuity in density, compressional, and shear wave velocity across the crust and mantle. Furthermore, this could partially account for the Mohorovicic discontinuity in thickened continental crustal regions.},
doi = {10.1038/srep34815},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {2016},
month = {10}
}

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