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Minerals
Special Issues
First Principles Simulations of Minerals
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First Principles Simulations of Minerals

A special issue of Minerals (ISSN 2075-163X). This special issue belongs to the section "Crystallography and Physical Chemistry of Minerals & Nanominerals".

Deadline for manuscript submissions: closed (20 May 2023) | Viewed by 3062

Special Issue Editor

Dr. Felipe González Cataldo

E-Mail Website
Guest Editor
Department of Earth and Planetary Science, University of California, Berkeley, CA 94720, USA
Interests: high-pressure physics; equations of state; DFT-MD; planetary interiors; condensed matter

Special Issue Information

Dear Colleagues,

The purpose of this Special Issue is to highlight recent advances and examine future directions in the study of minerals relevant to geophysics and planetary science using first principles techniques. Examples include high pressure transitions, melting curves, equations of state, phase diagrams, elastic, and transport properties. As these properties remain largely unconstrained at high pressure and temperature, particular emphasis will be sought in this regime, as they can unfold the physics of planetary interiors.

The combination of different approaches (e.g., Density Functional Theory, Path Integral Monte Carlo, Quantum Monte Carlo, etc.) and comparison with available experimental results are critical to assess the validity of predictions from first principles. Therefore, benchmarking predictions of density functionals with more sophisticated theories is encouraged. This Special Issue covers all aspects of first principles calculations applied to minerals, with an emphasis in applications to planetary science, understanding basic physics at high pressure, numerical methods, and novel approaches.

Dr. Felipe González Cataldo
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • High pressure
  • High temperature
  • First principles
  • Density Functional Theory
  • Ab initio
  • Planetary interiors
  • Condensed matter physics
  • Phase diagrams
  • Molecular dynamics
  • Hugoniot curve

Published Papers (2 papers)

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Research

12 pages, 1607 KiB  
Article
Structural and Thermodynamic Properties of Magnesium-Rich Liquids at Ultrahigh Pressure
by Felipe González-Cataldo and Burkhard Militzer
Minerals 2023, 13(7), 885; https://doi.org/10.3390/min13070885 - 29 Jun 2023
Cited by 1 | Viewed by 904
Abstract
We explore the structural properties of Mg, MgO, and MgSiO3 liquids from ab initio computer simulations at conditions that are relevant for the interiors of giant planets, stars, shock compression measurements, and inertial confinement fusion experiments. Using path-integral Monte Carlo and density [...] Read more.
We explore the structural properties of Mg, MgO, and MgSiO3 liquids from ab initio computer simulations at conditions that are relevant for the interiors of giant planets, stars, shock compression measurements, and inertial confinement fusion experiments. Using path-integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium-rich liquids in the regime of condensed and warm dense matter, with densities ranging from 0.32 to 86.11 g cm−3 and temperatures from 20,000 K to 5 × 108 K. We study the electronic structure of magnesium as a function of density and temperature and the correlations of the atomic motion, finding an unexpected local maximum in the pair correlation functions that emerges at high densities which decreases the coordination number of elemental magnesium and reveals a higher packing. This phenomenon is not observed in other magnesium liquids, which maintain a rather constant coordination number. Full article
(This article belongs to the Special Issue First Principles Simulations of Minerals)
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23 pages, 6792 KiB  
Article
Calculated Elasticity of Al-Bearing Phase D
by Elizabeth C. Thompson, Andrew J. Campbell and Jun Tsuchiya
Minerals 2022, 12(8), 922; https://doi.org/10.3390/min12080922 - 22 Jul 2022
Cited by 2 | Viewed by 1540
Abstract
Using first-principles calculations, this study evaluates the structure, equation of state, and elasticity of three compositions of phase D up to 75 GPa: (1) the magnesium endmember [MgSi2O4(OH)2], (2) the aluminum endmember [Al2SiO4(OH) [...] Read more.
Using first-principles calculations, this study evaluates the structure, equation of state, and elasticity of three compositions of phase D up to 75 GPa: (1) the magnesium endmember [MgSi2O4(OH)2], (2) the aluminum endmember [Al2SiO4(OH)2], and (3) phase D with 50% Al-substitution [AlMg0.5Si1.5O4(OH)2]. We find that the Mg-endmember undergoes hydrogen-bond symmetrization and that this symmetrization is linked to a 22% increase in the bulk modulus of phase D, in agreement with previous studies. Al2SiO4(OH)2 also undergoes hydrogen-bond symmetrization, but the concomitant increase in bulk modulus is only 13%—a significant departure from the 22% increase of the Mg-endmember. Additionally, Al-endmember phase D is denser (2%–6%), less compressible (6%–25%), and has faster compressional (6%–12%) and shear velocities (12%–15%) relative to its Mg-endmember counterpart. Finally, we investigated the properties of phase D with 50% Al-substitution [AlMg0.5Si1.5O4(OH)2], and found that the hydrogen-bond symmetrization, equation of state parameters, and elastic constants of this tie-line composition cannot be accurately modeled by interpolating the properties of the Mg- and Al-endmembers. Full article
(This article belongs to the Special Issue First Principles Simulations of Minerals)
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