Defects, Diffusion and Dopants in Sillimanite

Raveena Sukumar; Poobalasuntharam Iyngaran; Navaratnarajah Kuganathan; Alexander Chroneos

doi:10.3390/min10100857

Defects, Diffusion and Dopants in Sillimanite

Raveena Sukumar, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan, Alexander Chroneos

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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Abstract

Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect processes, diffusion pathways of Al3+ and O2- ions together with their activation energies and promising dopants on the Al and Si sites in Al2SiO5. The cation anti-site (Al-Si) defect cluster is calculated to be the most favorable defect, highlighting the cation disorder in this material, in agreement with the experiment. The cation disorder is important as this defect can change the mechanical and chemical properties of Al2SiO5. The Al3+ ions and O2-
ions migrate in the c direction with corresponding activation energies of 2.26 eV and 2.75 eV inferring slow ion diffusion. The prominent isovalent dopants on the Al and Si sites are found to be the Ga and Ge, respectively, suggesting that they can be used to prevent phase transformation and tune the
properties of sillimanite.

Original language	English
Article number	857
Pages (from-to)	1-10
Number of pages	10
Journal	Minerals
Volume	10
Issue number	10
DOIs	https://doi.org/10.3390/min10100857
Publication status	Published - 29 Sept 2020

Bibliographical note

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Funder

European Union’s H2020 Program under Grant Agreement no. 824072–HARVESTORE

Keywords

Defects
Diffusion
Dopants
Sillimanite
Solution energy

ASJC Scopus subject areas

Geotechnical Engineering and Engineering Geology
Geology

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10.3390/min10100857Licence: CC BY

PublishedFinal published version, 1.81 MBLicence: CC BY

Cite this

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title = "Defects, Diffusion and Dopants in Sillimanite",

abstract = "Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect processes, diffusion pathways of Al3+ and O2- ions together with their activation energies and promising dopants on the Al and Si sites in Al2SiO5. The cation anti-site (Al-Si) defect cluster is calculated to be the most favorable defect, highlighting the cation disorder in this material, in agreement with the experiment. The cation disorder is important as this defect can change the mechanical and chemical properties of Al2SiO5. The Al3+ ions and O2-ions migrate in the c direction with corresponding activation energies of 2.26 eV and 2.75 eV inferring slow ion diffusion. The prominent isovalent dopants on the Al and Si sites are found to be the Ga and Ge, respectively, suggesting that they can be used to prevent phase transformation and tune theproperties of sillimanite.",

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AU - Chroneos, Alexander

N1 - This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

PY - 2020/9/29

Y1 - 2020/9/29

N2 - Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect processes, diffusion pathways of Al3+ and O2- ions together with their activation energies and promising dopants on the Al and Si sites in Al2SiO5. The cation anti-site (Al-Si) defect cluster is calculated to be the most favorable defect, highlighting the cation disorder in this material, in agreement with the experiment. The cation disorder is important as this defect can change the mechanical and chemical properties of Al2SiO5. The Al3+ ions and O2-ions migrate in the c direction with corresponding activation energies of 2.26 eV and 2.75 eV inferring slow ion diffusion. The prominent isovalent dopants on the Al and Si sites are found to be the Ga and Ge, respectively, suggesting that they can be used to prevent phase transformation and tune theproperties of sillimanite.

AB - Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect processes, diffusion pathways of Al3+ and O2- ions together with their activation energies and promising dopants on the Al and Si sites in Al2SiO5. The cation anti-site (Al-Si) defect cluster is calculated to be the most favorable defect, highlighting the cation disorder in this material, in agreement with the experiment. The cation disorder is important as this defect can change the mechanical and chemical properties of Al2SiO5. The Al3+ ions and O2-ions migrate in the c direction with corresponding activation energies of 2.26 eV and 2.75 eV inferring slow ion diffusion. The prominent isovalent dopants on the Al and Si sites are found to be the Ga and Ge, respectively, suggesting that they can be used to prevent phase transformation and tune theproperties of sillimanite.

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KW - Solution energy

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Defects, Diffusion and Dopants in Sillimanite

Abstract

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Keywords

ASJC Scopus subject areas

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