Surfaces, Interfaces and Crystal Growth of Marcasite FeS2

Detalhes bibliográficos
Autor(a) principal: Arrouvel,Corinne
Data de Publicação: 2021
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Materials research (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100221
Resumo: Abstract Marcasite mineral is a metastable iron sulphide, α-FeS2, less known and less abundant than pyrite β-FeS2. Their chemical compositions are similar, formed by S22- dimers and Fe2+ species, but the marcasite crystal structure is orthorhombic while pyrite is cubic. The thermodynamic stability of a range of selected surfaces and their kinetic growth are analysed with molecular mechanics simulations implemented in METADISE code. The most stable surface of marcasite corresponds to the (101) surface having the lowest surface energy (marcasite γ 101 = 1.06 Jm-2) and the most favoured kinetic growth rate is expected for the [010] direction (the attachment energy of (010) surface is 0.20 |eV|/at). Mirror twinning is another characteristic of the mineral contributing to a distinctive crystal growth forming different shapes such as striated needles or pseudo-pentagonal flowers. Similarities, differences and overgrowth between the two dimorphs are highlighted.
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spelling Surfaces, Interfaces and Crystal Growth of Marcasite FeS2FeS2force fieldmorphologygrain boundarystriationsAbstract Marcasite mineral is a metastable iron sulphide, α-FeS2, less known and less abundant than pyrite β-FeS2. Their chemical compositions are similar, formed by S22- dimers and Fe2+ species, but the marcasite crystal structure is orthorhombic while pyrite is cubic. The thermodynamic stability of a range of selected surfaces and their kinetic growth are analysed with molecular mechanics simulations implemented in METADISE code. The most stable surface of marcasite corresponds to the (101) surface having the lowest surface energy (marcasite γ 101 = 1.06 Jm-2) and the most favoured kinetic growth rate is expected for the [010] direction (the attachment energy of (010) surface is 0.20 |eV|/at). Mirror twinning is another characteristic of the mineral contributing to a distinctive crystal growth forming different shapes such as striated needles or pseudo-pentagonal flowers. Similarities, differences and overgrowth between the two dimorphs are highlighted.ABM, ABC, ABPol2021-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100221Materials Research v.24 n.1 2021reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2020-0383info:eu-repo/semantics/openAccessArrouvel,Corinneeng2021-02-25T00:00:00Zoai:scielo:S1516-14392021000100221Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2021-02-25T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false
dc.title.none.fl_str_mv Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
title Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
spellingShingle Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
Arrouvel,Corinne
FeS2
force field
morphology
grain boundary
striations
title_short Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
title_full Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
title_fullStr Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
title_full_unstemmed Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
title_sort Surfaces, Interfaces and Crystal Growth of Marcasite FeS2
author Arrouvel,Corinne
author_facet Arrouvel,Corinne
author_role author
dc.contributor.author.fl_str_mv Arrouvel,Corinne
dc.subject.por.fl_str_mv FeS2
force field
morphology
grain boundary
striations
topic FeS2
force field
morphology
grain boundary
striations
description Abstract Marcasite mineral is a metastable iron sulphide, α-FeS2, less known and less abundant than pyrite β-FeS2. Their chemical compositions are similar, formed by S22- dimers and Fe2+ species, but the marcasite crystal structure is orthorhombic while pyrite is cubic. The thermodynamic stability of a range of selected surfaces and their kinetic growth are analysed with molecular mechanics simulations implemented in METADISE code. The most stable surface of marcasite corresponds to the (101) surface having the lowest surface energy (marcasite γ 101 = 1.06 Jm-2) and the most favoured kinetic growth rate is expected for the [010] direction (the attachment energy of (010) surface is 0.20 |eV|/at). Mirror twinning is another characteristic of the mineral contributing to a distinctive crystal growth forming different shapes such as striated needles or pseudo-pentagonal flowers. Similarities, differences and overgrowth between the two dimorphs are highlighted.
publishDate 2021
dc.date.none.fl_str_mv 2021-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100221
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392021000100221
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/1980-5373-mr-2020-0383
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv ABM, ABC, ABPol
publisher.none.fl_str_mv ABM, ABC, ABPol
dc.source.none.fl_str_mv Materials Research v.24 n.1 2021
reponame:Materials research (São Carlos. Online)
instname:Universidade Federal de São Carlos (UFSCAR)
instacron:ABM ABC ABPOL
instname_str Universidade Federal de São Carlos (UFSCAR)
instacron_str ABM ABC ABPOL
institution ABM ABC ABPOL
reponame_str Materials research (São Carlos. Online)
collection Materials research (São Carlos. Online)
repository.name.fl_str_mv Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)
repository.mail.fl_str_mv dedz@power.ufscar.br
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