A first principles study of the distribution of iron in sphalerite

QR Code

A first principles study of the distribution of iron in sphalerite

Quantum mechanical techniques, based on density functional theory, have been used to study the distribution of iron impurities in sphalerite (ZnS) at compositions ranging from 3.125 to 12.5 mol% FeS. Our results show that iron is most easily incorporated by direct substitution onto the zinc site and...

Full description

Bibliographic Details
Main Authors:	Wright, Kathleen, Gale, Julian
Format:	Journal Article
Published:	Pergamon-Elsevier Science Ltd 2010
Online Access:	http://hdl.handle.net/20.500.11937/20565

Similar Items

The incorporation of Cadium, Manganese and Ferrous Iron in Sphalerite: Insights from Computer Simulations
by: Wright, Kathleen
Published: (2009)

Nanoscale distribution of Ge in Cu-rich sphalerite
by: Fougerouse, Denis, et al.
Published: (2023)

Incorporation of water in iron-free ringwoodite: A first-principles study
by: Blanchard, M., et al.
Published: (2009)

A first principles determination of the orientation of H3O+ in hydronium
by: Gale, Julian, et al.
Published: (2010)

Structure of hydrated calcium carbonates: A first-principles study
by: Demichelis, Raffaella, et al.
Published: (2013)

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite
by: Spagnoli, Dino, et al.
Published: (2010)

Ground state structure of BaZrO3: a comparative first-principles study
by: Bilic, Ante, et al.
Published: (2009)

A first principles investigation of lithium intercalation in TiO2-B
by: Panduwinata, Dwi, et al.
Published: (2009)

Lattice dynamics from force-fields as a technique for mineral physics
by: Gale, Julian, et al.
Published: (2010)

The depression of sphalerite during carbon pre-flotation and lead flotation at the Century Mine concentrator
by: Healy, Daniel Francis
Published: (2005)

A new structural model for disorder in vaterite from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2012)

First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
by: Cankurtaran, Burak O., et al.
Published: (2008)

A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels
by: Wright, Kathleen, et al.
Published: (2005)

Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles
by: Carter, Damien, et al.
Published: (2008)

Predicting the structure of screw dislocations in nanoporous materials
by: Walker, A., et al.
Published: (2004)

First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings
by: Zhao, Mingwen, et al.
Published: (2007)

Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
by: Wright, Kathleen, et al.
Published: (2005)

The interaction of dolomite surfaces with metal impurities: a computer simulation study
by: Wright, Kathleen, et al.
Published: (2005)

Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation
by: Carlson, W., et al.
Published: (2014)

Determination of the structure of y-alumina from interatomic potential and first principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model
by: Paglia, Gianluca, et al.
Published: (2005)

Large scale atomistic simulation with electrostatics: The case of cation impurity segregation along an edge dislocation line
by: Zhang, F., et al.
Published: (2010)

Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology
by: Gale, Julian, et al.
Published: (2005)

Atomic scale modelling of the cores of dislocations in complex materials part 2: applications
by: Gale, Julian, et al.
Published: (2005)

Calculation of the energetics of water incorporation in majorite garnet
by: Pigott, J., et al.
Published: (2015)

Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide
by: Ngoepe, P., et al.
Published: (2005)

A first principles study of the mechanical properties of Li-Sn alloys
by: Zhang, P., et al.
Published: (2015)

Low coverage palladium adsorption on graphene: first principles study
by: Abdullahi, Yusuf Zuntu, et al.
Published: (2015)

First-principles study on the AlAsXSb1-X alloys
by: Tan, Natalie Wee Sian
Published: (2022)

Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion
by: Cygan, R., et al.
Published: (2002)

First-Principles Simulations of Boron Diffusion in Graphite
by: Suarez-Martinez, Irene, et al.
Published: (2007)

Lithiation-induced interfacial failure of electrode-collector: A first-principles study
by: Zhang, P., et al.
Published: (2019)

First principles study on influence of magnetic materials on the dissociative adsorption of oxygen
by: Chowdhury, Md. Sazzad Hossien, et al.
Published: (2010)

First-Principles Study Of Structural And Response Properties Of Barium Titanate Phases
by: Goh, Eong Sheng
Published: (2017)

First principles predictions of thermophysical properties of refrigerant mixtures
by: Oakley, Mark T., et al.
Published: (2011)

Precipitation of iron silicate nanoparticles in early Precambrian oceans marks Earth’s first iron age
by: Rasmussen, Birger, et al.
Published: (2015)

A study of Cr doping on the structural and electronic properties of ZnO: a first principles study
by: Ul Haq, Bakhtiar, et al.
Published: (2014)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

A periodic density functional study of the location of titanium within TS-1
by: Gale, Julian
Published: (2006)

Serpentine polymorphism: A quantitative insight from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2016)

Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
by: Abubakar, Shamsu, et al.
Published: (2013)