Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Literature Information

Publication Date 2018-12-03
DOI 10.1039/C8CP06702C
Impact Factor 3.676
Authors


View Original

Abstract

Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.

Related Literature

One-step coating of fluoro-containing silicananoparticles for universal generation of surface superhydrophobicity

Hongxia Wang, Jian Fang, Tong Cheng, Jie Ding, Liangti Qu, Liming Dai, Xungai Wang, Tong Lin

2007-12-18 Communication

DOI: 10.1039/B714352D

Regulation of α-chymotrypsin activity on the surface of substrate-functionalized gold nanoparticles

Chang-Cheng You, Rochelle R. Arvizo, Vincent M. Rotello

2006-06-02 Communication

DOI: 10.1039/B605508G

Lithium amide conjugate addition for the asymmetric synthesis of 3-aminopyrrolidines

Stephen G. Davies, A. Christopher Garner, Euan C. Goddard, Dennis Kruchinin, Paul M. Roberts, Humberto Rodriguez-Solla, Andrew D. Smith

2006-05-18 Communication

DOI: 10.1039/B604835H

1,2-Diphosphinobenzene as a synthon for the 1,2,3-triphospha- and 2-arsa-1,3-diphosphaindenyl anions and a stable organo derivative of the P8 unit of Hittorf’s phosphorus

Craig P. Butts, Michael Green, Thomas N. Hooper, Richard J. Kilby, John E. McGrady, Dimitrios A. Pantazis, Christopher A. Russell

2008-01-15 Communication

DOI: 10.1039/B717204D

High capacity carbon-coated Si70Sn30 nanoalloys for lithium battery anode material

YooJeong Kwon, Jaephil Cho

2008-01-02 Communication

DOI: 10.1039/B716694J

The first soluble conjugated poly(2,6-anthrylene): synthesis and properties

Weibin Cui, Yubo Wu, Hongkun Tian, Yanhou Geng, Fosong Wang

2007-12-18 Communication

DOI: 10.1039/B713463K

A novel chiral porous metal–organic framework: asymmetric ring opening reaction of epoxide with amine in the chiral open space

Koichi Tanaka, Shinji Oda, Motoo Shiro

2007-12-17 Communication

DOI: 10.1039/B714083E

Phosphorus–carbon bond formation catalysed by electrophilic N-heterocyclic phosphines

Sebastian Burck, Daniela Förster, Dietrich Gudat

2006-05-31 Communication

DOI: 10.1039/B605278A

Tunable thermoresponsive water-dispersed multiwalled carbon nanotubes

Gaojian Chen, Peter M. Wright, Jin Geng, Giuseppe Mantovani, David M. Haddleton

2008-02-01 Communication

DOI: 10.1039/B718112D

Synthesis of para-sulfonatocalix[4]arene-modified silver nanoparticles as colorimetric histidine probes

Dejun Xiong, Mingliang Chen, Haibing Li

2007-12-18 Communication

DOI: 10.1039/B716270G

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.