A first-principles study of the structural, electronic and elastic properties of the FeO2–FeO2He system under high pressure

Literature Information

Publication Date 2023-07-11
DOI 10.1039/D3CP02315J
Impact Factor 3.676
Authors

Haibo Liu, Lei Liu, Cunlin Xin, Longxing Yang, Xiaoyu Gu


View Original

Abstract

The origin of the wave velocity anomalies at the core–mantle boundary (CMB) has been controversial. The primordial helium reservoir in the deep lower mantle remains elusive even with geochemical evidence for its existence. Here, we calculated the density and wave velocity of the FeO2–FeO2He system under the CMB conditions using first principles. The FeO2 and FeO2He of pyrite-type can exist stably under the CMB conditions without melting, and the incorporated helium increases the stability of the system. The electrical properties of FeO2 and FeO2He are not related to pressure. Doped helium reduces the density of the system but increases the elastic modulus. Our results suggest that FeO2 can be used as a viable material composition of ultra-low velocity zones (ULVZs), and FeO2He can explain the D′′ seismic discontinuity instead of ULVZs. The primordial helium reservoir possibly formed by the accumulation of FeO2He, the only stable solid helium-bearing compound under the CMB conditions, may coincide with the location of the D′′ layer.

Related Literature

How can carbon favor planar multi-coordination in boron-based clusters? Global structures of CBxEy2− (E = Al, Ga, x + y = 4)

Zhong-hua Cui, Jing-jing Sui, Yi-hong Ding

2015-10-30 Paper

DOI: 10.1039/C5CP04776E

Strain tuning of the charge density wave in monolayer and bilayer 1T-TaS2

Li-Yong Gan, Li-Hong Zhang, Qingyun Zhang, Chun-Sheng Guo, Udo Schwingenschlögl

2015-12-07 Paper

DOI: 10.1039/C5CP05695K

Chemical structures and physical properties of vanadium oxide films modified by single-walled carbon nanotubes

Qiong He, Meng Wang, Minghui Sun, Jie Yao, Tianhong Ao

2015-09-28 Paper

DOI: 10.1039/C5CP03600C

Contents list

Front/Back Matter

DOI: 10.1039/C5CP90210J

Magnetic properties of C–N planar structures: d0 ferromagnetism and half-metallicity

W. H. Brito, Joice da Silva-Araújo, H. Chacham

2015-11-06 Paper

DOI: 10.1039/C5CP04926A

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors

Chi Chen, Zarah Medina Baiyee, Xin Chen, Chunming Niu

2015-10-28 Paper

DOI: 10.1039/C5CP05722A

Reducing the V2O3(0001) surface through electron bombardment – a quantitative structure determination with I/V-LEED

Felix E. Feiten, Helmut Kuhlenbeck, Hans-Joachim Freund

2015-12-22 Paper

DOI: 10.1039/C5CP07390A

Enhanced thermal energy harvesting performance of a cobalt redox couple in ionic liquid–solvent mixtures

Manoj A. Lazar, Danah Al-Masri, Douglas R. MacFarlane, Jennifer M. Pringle

2015-09-08 Paper

DOI: 10.1039/C5CP04305K

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

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.