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Analysis of institutional authors

Martínez González, Jose ángelCorresponding Author

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April 1, 2022
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Multiscale Computational Simulation of Amorphous Silicates' Structural, Dielectric, and Vibrational Spectroscopic Properties

Publicated to: Minerals. 8 (8): 353- - 2018-08-15 8(8), DOI: 10.3390/min8080353

Authors: Angel Martinez-Gonzalez, Jose; Navarro-Ruiz, Javier; Rimola, Albert

Affiliations

BIST, Ave Paisos Catalans 16, Tarragona 43007, Spain - Author
ICIQ, Inst Chem Res Catalonia, Ave Paisos Catalans 16, Tarragona 43007, Spain - Author
STFC Rutherford Appleton Lab, Isis Neutron & Muon Source, Harwell Sci & Innovat Campus, Didcot OX11 0QX, Oxon, England - Author
Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Republic Of Cat, Spain - Author
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Abstract

Silicates are among the most abundant and important inorganic materials, not only in the Earth's crust, but also in the interstellar medium in the form of micro/nanoparticles or embedded in the matrices of comets, meteorites, and other asteroidal bodies. Although the crystalline phases of silicates are indeed present in nature, amorphous forms are also highly abundant. Here, we report a theoretical investigation of the structural, dielectric, and vibrational properties of the amorphous bulk for forsterite (Mg2SiO4) as a silicate test case by a combined approach of classical molecular dynamics (MD) simulations for structure evolution and periodic quantum mechanical Density Functional Theory (DFT) calculations for electronic structure analysis. Using classical MD based on an empirical partial charge rigid ionic model within a melt-quenching scheme at different temperatures performed with the GULP 4.0 code, amorphous bulk structures for Mg2SiO4 were generated using the crystalline phase as the initial guess. This has been done for bulk structures with three different unit cell sizes, adopting a super-cell approach; that is, 1 x 1 x 2, 2 x 1 x 2, and 2 x 2 x 2. The radial distribution functions indicated a good degree of amorphization of the structures. Periodic B3LYP-geometry optimizations performed with the CRYSTAL14 code on the generated amorphous systems were used to analyze their structure; to calculate their high-frequency dielectric constants (epsilon(infinity)); and to simulate their IR, Raman, and reflectance spectra, which were compared with the experimental and theoretical crystalline Mg2SiO4. The most significant changes of the physicochemical properties of the amorphous systems compared to the crystalline ones are presented and discussed (e.g., larger deviations in the bond distances and angles, broadening of the IR bands, etc.), which are consistent with their disordered nature. It is also shown that by increasing the unit cell size, the bulk structures present a larger degree of amorphization.

Keywords

Ab-initio simulationAmorphous mineralsCrystalline compoundsDftElectronic-structureForsterite mg2sio4Infrared reflectivityMolecular-dynamicsNanocrystalline forsteriteOlivinePeriodic simulationsPhysicochemical propertiesQuantum-mechanical simulationRaman-spectrumSuper-cell

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Minerals due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2018, it was in position 6/19, thus managing to position itself as a Q2 (Segundo Cuartil), in the category Mining & Mineral Processing. Notably, the journal is positioned en el Cuartil Q2 para la agencia Scopus (SJR) en la categoría Geotechnical Engineering and Engineering Geology.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-12-05:

  • WoS: 9
  • Scopus: 10

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-12-05:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 29 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

    • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

    Leadership analysis of institutional authors

    This work has been carried out with international collaboration, specifically with researchers from: United Kingdom.

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Martínez González, Jose Ángel) .

    the author responsible for correspondence tasks has been Martínez González, Jose Ángel.

    Awards linked to the item

    This research was funded by MINECO (Projects CTQ2014-60119-P and CTQ2017-89132-P) and DIUE (Projects 2014SGR482 and 2017SGR1320).