Unexpected stable phases of tungsten borides

Literature Information

Publication Date 2018-09-07
DOI 10.1039/C8CP04222E
Impact Factor 3.676
Authors

Changming Zhao, Yifeng Duan, Jie Gao, Wenjie Liu, Haiming Dong, Huafeng Dong, Dekun Zhang


View Original

Abstract

Tungsten borides are a unique class of compounds with excellent mechanical properties comparable to those of traditional superhard materials. However, the in-depth understanding of these compounds is hindered by the uncertainty of their phase relations and complex crystal structures. Here, we explored the W–B system systematically by ab initio variable-composition evolutionary simulations at pressures from 0 to 40 GPa. Our calculations successfully found all known stable compounds and discovered two novel stable phases, P21m-WB and P21/m-W2B3, and three nearly stable phases, R3m-W2B5, Ama2-W6B5, and Pmmn-WB5, at ambient pressure and zero Kelvin. Interestingly, P21m-WB is much harder than the known α and β phases, while Pmmn-WB5 exhibits the highest hardness. Furthermore, it is revealed that the much debated WB4 becomes stable as the P63/mmc (2 f.u. per unit cell) phase at pressures above ∼1 GPa, not at ambient pressure as reported previously. Our findings provide important insights for understanding the rich and complex crystal structures of tungsten borides, and indicate WB2, WB4, and WB5 as compounds with the most interesting mechanical properties.

Related Literature

Book and software reviews

Book Review

DOI: 10.1039/B201798A

Diary of conferences and courses

2002-07-31 News

DOI: 10.1039/B206608B

Book and software reviews

News

DOI: 10.1039/B200869F

Diary of conferences and courses

News

DOI: 10.1039/B203432H

Diary of conferences and courses

News

DOI: 10.1039/B110277J

Theory and modeling of light-matter interactions in chemistry: current and future

Xinyang Li, Yu Zhang

2023-09-27 Perspective

DOI: 10.1039/D3CP01415K

XANES analysis of phosphate glasses melted with Tb4O7 and SnO: evaluating the impact of valence states on structural, thermal, and luminescent properties

José A. Jiménez, Dugan Hayes, Cali Antolini, Benjamin J. Reinhart

2023-11-28 Paper

DOI: 10.1039/D3CP04784A

Diary of conferences and courses

News

DOI: 10.1039/B208825H

Diary of conferences and courses

News

DOI: 10.1039/B207883J

New Editorial Board Chair

News

DOI: 10.1039/B111324K

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.