Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic par...
| Main Authors: | Wright, Kathleen, Gale, Julian, Blanchard, M. |
|---|---|
| Format: | Journal Article |
| Published: |
Springer-Verlag GmbH
2005
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/20633 |
Similar Items
A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
Incorporation of water in iron-free ringwoodite: A first-principles study
by: Blanchard, M., et al.
Published: (2009)
by: Blanchard, M., et al.
Published: (2009)
Thermodynamic Destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge and Sn
by: Chaudhary, Anna-Lisa, et al.
Published: (2015)
by: Chaudhary, Anna-Lisa, et al.
Published: (2015)
Preparation of Spinel and Garnet Ferrites and Identification of Their Magnetic-Energy Losses
by: Yahya, Noorhana
Published: (2001)
by: Yahya, Noorhana
Published: (2001)
Atomistic theory and simulation of the morphology and structure of ionic nanoparticles
by: Spagnoli, Dino, et al.
Published: (2012)
by: Spagnoli, Dino, et al.
Published: (2012)
Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from staticlattice energy calculations
by: Vinograd, V., et al.
Published: (2007)
by: Vinograd, V., et al.
Published: (2007)
Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation
by: Carlson, W., et al.
Published: (2014)
by: Carlson, W., et al.
Published: (2014)
Synthesis and characterization of structure and magnetic properties of chromite spinel nanoparticles prepared by thermal treatment method
by: Abu Bakar, Syuhada
Published: (2013)
by: Abu Bakar, Syuhada
Published: (2013)
Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations
by: Gale, Julian, et al.
Published: (2006)
by: Gale, Julian, et al.
Published: (2006)
A comparative study of spinel structured Mn3O4, Co3O4 and Fe3O4 nanoparticles in catalytic oxidation of phenolic contaminants in aqueous solutions
by: Saputra, E., et al.
Published: (2013)
by: Saputra, E., et al.
Published: (2013)
Impact of CuO on TeO2–GeO2–ZnO–Al2O3–MgO glass system for ionizing shielding applications
by: Sayyed, M.I., et al.
Published: (2023)
by: Sayyed, M.I., et al.
Published: (2023)
Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion
by: Cygan, R., et al.
Published: (2002)
by: Cygan, R., et al.
Published: (2002)
Growth modification of seeded calcite using carboxylic acids: Atomistic simulations
by: Aschauer, U., et al.
Published: (2010)
by: Aschauer, U., et al.
Published: (2010)
Atomistic model of diopside–K-jadeite (CaMgSi2O6–KAlSi2O6) solid solution
by: Vinograd, V., et al.
Published: (2010)
by: Vinograd, V., et al.
Published: (2010)
Co2MnO4 spinel-palladium co-infiltrated La 0.7Ca0.3Cr0.5Mn0.5O 3-[delta] cathodes for intermediate temperature solid oxide fuel cells
by: He, H., et al.
Published: (2011)
by: He, H., et al.
Published: (2011)
Breath biomarkers of inflammation, infection and metabolic derangement in the intensive care unit
by: Sturney, Sharon C.
Published: (2015)
by: Sturney, Sharon C.
Published: (2015)
Structural characteristic of Na2O-P2O5-GeO2 glass systems
by: Sahar, Mohd Rahim, et al.
Published: (2007)
by: Sahar, Mohd Rahim, et al.
Published: (2007)
Mg2SnO4 ceramicsII. Electrical characterization
by: Azad, Abdul-Majeed, et al.
Published: (2001)
by: Azad, Abdul-Majeed, et al.
Published: (2001)
Density functional study for structural, electronic, magnetic and chemical bonding properties of geometrically-frustrated CdCr₂O₄
by: Bolandhemat, Najmeh
Published: (2017)
by: Bolandhemat, Najmeh
Published: (2017)
Computer modelling of the energies and vibrational properties of hydroxyl groups in a- and B-Mg2SiO4
by: Walker, A., et al.
Published: (2006)
by: Walker, A., et al.
Published: (2006)
Attainment Of Desired Magnetic Properties Of Mg-Zn Ferrite By Controlling The Composition And Microstucture
by: Tan, Thian Khoon
Published: (2000)
by: Tan, Thian Khoon
Published: (2000)
Synthesis, Morphology And Superconductingproperty Characterization Of Mgxb2 And Mgb2 With Sib4 Additions
by: Mohd Aris, Mohd Faisal
Published: (2009)
by: Mohd Aris, Mohd Faisal
Published: (2009)
Characterization of MgCo2O4 as an Electrode for High Performance Supercapacitors
by: Rajan, Jose, et al.
Published: (2015)
by: Rajan, Jose, et al.
Published: (2015)
A monomeric, heterobimetallic complex with an unsupported Mg−Fe bond
by: Birchall, Christopher, et al.
Published: (2017)
by: Birchall, Christopher, et al.
Published: (2017)
Phosphorus recovery as struvite: recent concerns for use of seed, alternative Mg source, nitrogen conservation and fertilizer potential
by: Kataki, Sampriti, et al.
Published: (2016)
by: Kataki, Sampriti, et al.
Published: (2016)
Improved flux pinning properties of Mg exceed MgB2 ceramics with B4C and Dy2O3 additions
by: Pham, Ha H., et al.
Published: (2024)
by: Pham, Ha H., et al.
Published: (2024)
One-pot synthesis of MgFe2O4 nanospheres by solvothermal method
by: Shen, Y., et al.
Published: (2013)
by: Shen, Y., et al.
Published: (2013)
Cytotoxic effect of nanocrystalline MgFe2O4 particles for cancer cure
by: Kanagesan, Samikannu, et al.
Published: (2013)
by: Kanagesan, Samikannu, et al.
Published: (2013)
Optimization of critical current density of MgB2 prepared by reaction of MgB4 and Mg.
by: Chen, Soo Kien, et al.
Published: (2012)
by: Chen, Soo Kien, et al.
Published: (2012)
Enhanced critical current density in MgB2 prepared by reaction of MgB4 and Mg
by: Tan, K. L., et al.
Published: (2013)
by: Tan, K. L., et al.
Published: (2013)
Synthesis and characterization of lithium - substituted of magnesium oxide / Siti Nur Hazlinda Hasbu
by: Hasbu, Siti Nur Hazlinda
Published: (2010)
by: Hasbu, Siti Nur Hazlinda
Published: (2010)
Synthesis, characterization and adsorptive performance of MgFe2O4 nanospheres for SO2 removal
by: Zhao, L., et al.
Published: (2010)
by: Zhao, L., et al.
Published: (2010)
Effect of processing parameters on the charge storage properties of MgCo2O4 electrodes
by: Krishnan, Syam G., et al.
Published: (2017)
by: Krishnan, Syam G., et al.
Published: (2017)
The effect of bismuth on the structure and mechanical properties of GeO2–PbO–Bi2O3 ternary bulk glass system
by: Baharipourfarkoush, Hamidreza, et al.
Published: (2012)
by: Baharipourfarkoush, Hamidreza, et al.
Published: (2012)
Infrared study of Er3+/Yb3+ co-doped GeO2-PbO-Bi2O3 glass
by: Farkoosh, Hamid-Reza Bahari Poor, et al.
Published: (2012)
by: Farkoosh, Hamid-Reza Bahari Poor, et al.
Published: (2012)
Synthesis and optical property of one-dimensional spinel ZnMn2O4 nanorods
by: Zhang, P., et al.
Published: (2011)
by: Zhang, P., et al.
Published: (2011)
High sensitivity transparent glass ceramic systems development based on MgSO4:Dy2O3–B2O3 and MgSO4:Dy2O3–B2O3:ZnO:An investigation of FT-IR and thermal properties for thermoluminescence dosimeter applications
by: Naeem, Hayder Salah, et al.
Published: (2024)
by: Naeem, Hayder Salah, et al.
Published: (2024)
Optimisation of the superconducting properties of MgB2 prepared by the reaction of (MgB4 + Mg) and doping with silicon carbide
by: Tan, Kim Lee
Published: (2011)
by: Tan, Kim Lee
Published: (2011)
Morphology-dependent performance of Zn2GeO4 as a high-performance anode material for rechargeable lithium ion batteries
by: Feng, Y., et al.
Published: (2015)
by: Feng, Y., et al.
Published: (2015)
Enhancement of critical current density in Mg incorporated ex-situ MgB2 via co-addition of B4C and Dy2O3
by: Peh, Hoo Keong, et al.
Published: (2025)
by: Peh, Hoo Keong, et al.
Published: (2025)
Similar Items
-
A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels
by: Wright, Kathleen, et al.
Published: (2005) -
Incorporation of water in iron-free ringwoodite: A first-principles study
by: Blanchard, M., et al.
Published: (2009) -
Thermodynamic Destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge and Sn
by: Chaudhary, Anna-Lisa, et al.
Published: (2015) -
Preparation of Spinel and Garnet Ferrites and Identification of Their Magnetic-Energy Losses
by: Yahya, Noorhana
Published: (2001) -
Atomistic theory and simulation of the morphology and structure of ionic nanoparticles
by: Spagnoli, Dino, et al.
Published: (2012)