Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates
Abstract
Abstract Phyllosilicate minerals, due to their sheets structure and morphology, are known to cause anisotropy in bulk rock properties and make the bulk rock more compliant. Accurately characterizing the micromechanical behavior of phyllosilicate minerals from laboratory observations, which eventually translates to the bulk rock behavior, is still challenging due to their fine‐grained nature. Recent advances in atomistic simulations open the possibility of theoretically investigating such mineral mechanical behavior. We compare the elastic properties of biotites recovered by spherical nanoindentation with those predicted from density functional theory (DFT) simulations to investigate to what extent theoretical predictions reproduce actual phyllosilicate properties. Spherical nanoindentation was conducted using schist rocks from Poorman Formation, South Dakota, USA, to recover continuous indentation stress‐strain curves. Loading in the layer‐normal orientation shows an average indentation modulus ( ) of about 35 GPa, while loading in the layer‐parallel orientation gives a higher average of about 95 GPa. To facilitate comparison, the elastic stiffness constants ( c ij ) determined from DFT were converted to indentation modulus ( ) using solutions proposed in this study. The majority of the nanoindentation modulus results are below the values inferred from the simulation results representing ideal defect‐free minerals. We suggest that crystal defects present atmore »
- Authors:
-
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering. Geological Engineering Program
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Material Science and Engineering
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Civil and Environmental Engineering
- Publication Date:
- Research Org.:
- Univ. of California, Los Angeles, CA (United States)
- Sponsoring Org.:
- USDOE Advanced Research Projects Agency - Energy (ARPA-E); National Science Foundation (NSF)
- OSTI Identifier:
- 1848371
- Alternate Identifier(s):
- OSTI ID: 1817226
- Grant/Contract Number:
- AR0001147; 20160622016960; DMR-1720415; ARPA‐E: DE‐AR‐0001147
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Geophysical Research. Solid Earth
- Additional Journal Information:
- Journal Volume: 126; Journal Issue: 8; Journal ID: ISSN 2169-9313
- Publisher:
- American Geophysical Union
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 58 GEOSCIENCES; Geochemistry & Geophysics
Citation Formats
Lanin, Eril Suhada, Sone, Hiroki, Yu, Zheng, Liu, Qitong, and Wang, Bu. Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates. United States: N. p., 2021.
Web. doi:10.1029/2021jb021902.
Lanin, Eril Suhada, Sone, Hiroki, Yu, Zheng, Liu, Qitong, & Wang, Bu. Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates. United States. https://doi.org/10.1029/2021jb021902
Lanin, Eril Suhada, Sone, Hiroki, Yu, Zheng, Liu, Qitong, and Wang, Bu. Fri .
"Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates". United States. https://doi.org/10.1029/2021jb021902. https://www.osti.gov/servlets/purl/1848371.
@article{osti_1848371,
title = {Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates},
author = {Lanin, Eril Suhada and Sone, Hiroki and Yu, Zheng and Liu, Qitong and Wang, Bu},
abstractNote = {Abstract Phyllosilicate minerals, due to their sheets structure and morphology, are known to cause anisotropy in bulk rock properties and make the bulk rock more compliant. Accurately characterizing the micromechanical behavior of phyllosilicate minerals from laboratory observations, which eventually translates to the bulk rock behavior, is still challenging due to their fine‐grained nature. Recent advances in atomistic simulations open the possibility of theoretically investigating such mineral mechanical behavior. We compare the elastic properties of biotites recovered by spherical nanoindentation with those predicted from density functional theory (DFT) simulations to investigate to what extent theoretical predictions reproduce actual phyllosilicate properties. Spherical nanoindentation was conducted using schist rocks from Poorman Formation, South Dakota, USA, to recover continuous indentation stress‐strain curves. Loading in the layer‐normal orientation shows an average indentation modulus ( ) of about 35 GPa, while loading in the layer‐parallel orientation gives a higher average of about 95 GPa. To facilitate comparison, the elastic stiffness constants ( c ij ) determined from DFT were converted to indentation modulus ( ) using solutions proposed in this study. The majority of the nanoindentation modulus results are below the values inferred from the simulation results representing ideal defect‐free minerals. We suggest that crystal defects present at the nano‐scale, potentially ripplocations, are the dominant cause of the lower indentation modulus recovered from nanoindentation compared to those inferred from DFT simulations. Results highlight the importance of acknowledging the defects that exist down to the nano‐scale as it modifies the mechanical properties of phyllosilicates compared to its pure defect‐free form.},
doi = {10.1029/2021jb021902},
journal = {Journal of Geophysical Research. Solid Earth},
number = 8,
volume = 126,
place = {United States},
year = {Fri Jul 30 00:00:00 EDT 2021},
month = {Fri Jul 30 00:00:00 EDT 2021}
}
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