WB5- x : Synthesis, Properties, and Crystal Structure-New Insights into the Long-Debated Compound.
| Title: | WB5- x : Synthesis, Properties, and Crystal Structure-New Insights into the Long-Debated Compound. |
|---|---|
| Authors: | Kvashnin AG; Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 121025 Russia.; Rybkovskiy DV; Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 121025 Russia.; A. M. Prokhorov General Physics Institute of RAS 38 Vavilov Street Moscow 119991 Russia.; Filonenko VP; Vereshchagin Institute for High Pressure Physics of the Russian Academy of Sciences Troitsk 108840 Russia.; Bugakov VI; Vereshchagin Institute for High Pressure Physics of the Russian Academy of Sciences Troitsk 108840 Russia.; Zibrov IP; Vereshchagin Institute for High Pressure Physics of the Russian Academy of Sciences Troitsk 108840 Russia.; Brazhkin VV; Vereshchagin Institute for High Pressure Physics of the Russian Academy of Sciences Troitsk 108840 Russia.; Oganov AR; Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 121025 Russia.; Moscow Institute of Physics and Technology 9 Institutsky Lane Dolgoprudny 141700 Russia.; International Center for Materials Discovery Northwestern Polytechnical University Xi'an 710072 China.; Osiptsov AA; Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 121025 Russia.; Zakirov AY; Gazpromneft Science & Technology Center 75-79 Moika River Embankment, Bldg. D St. Petersburg 190000 Russia. |
| Source: | Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2020 Jul 02; Vol. 7 (16), pp. 2000775. Date of Electronic Publication: 2020 Jul 02 (Print Publication: 2020). |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: eCollection Cited Medium: Print ISSN: 2198-3844 (Print) Linking ISSN: 21983844 NLM ISO Abbreviation: Adv Sci (Weinh) Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Weinheim : WILEY-VCH, [2014]- |
| Abstract: | The recent theoretical prediction of a new compound, WB5, has spurred the interest in tungsten borides and their possible implementation in industry. In this research, the experimental synthesis and structural description of a boron-rich tungsten boride and measurements of its mechanical properties are performed. The ab initio calculations of the structural energies corresponding to different local structures make it possible to formulate the rules determining the likely local motifs in the disordered versions of the WB5 structure, all of which involve boron deficit. The generated disordered WB4.18 and WB4.86 models both perfectly match the experimental data, but the former is the most energetically preferable. The precise crystal structure, elastic constants, hardness, and fracture toughness of this phase are calculated, and these results agree with the experimental findings. Because of the compositional and structural similarity with predicted WB5, this phase is denoted as WB5- x . Previously incorrectly referred to as "WB4," it is distinct from earlier theoretically suggested WB4, a phase with a different crystal structure that has not yet been synthesized and is predicted to be thermodynamically stable at pressures above 1 GPa. Mild synthesis conditions (enabling a scalable synthesis) and excellent mechanical properties make WB5- x a very promising material for drilling technology.; (© 2020 The Authors. Published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.) |
| Competing Interests: | The authors declare no conflict of interest. |
| References: | Acc Chem Res. 2011 Mar 15;44(3):227-37. (PMID: 21361336); Phys Rev B Condens Matter. 1994 May 15;49(20):14251-14269. (PMID: 10010505); J Chem Phys. 2006 Jun 28;124(24):244704. (PMID: 16821993); Phys Rev B Condens Matter. 1989 Aug 15;40(6):3616-3621. (PMID: 9992329); Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561. (PMID: 10004490); Phys Chem Chem Phys. 2018 Oct 3;20(38):24665-24670. (PMID: 30246206); Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186. (PMID: 9984901); J Phys Chem Lett. 2018 Jun 21;9(12):3470-3477. (PMID: 29860838); Phys Rev B Condens Matter. 1994 Dec 15;50(24):17953-17979. (PMID: 9976227); Proc Natl Acad Sci U S A. 2015 Mar 17;112(11):3223-8. (PMID: 25733870); Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328); J Phys Chem Lett. 2020 Apr 2;11(7):2393-2401. (PMID: 32125852); Adv Sci (Weinh). 2020 Jul 02;7(16):2000775. (PMID: 32832351); Proc Natl Acad Sci U S A. 2011 Jul 5;108(27):10958-62. (PMID: 21690363) |
| Contributed Indexing: | Keywords: USPEX; X‐ray diffraction; mechanical properties; superhard materials; tungsten borides |
| Entry Date(s): | Date Created: 20200825 Latest Revision: 20231112 |
| Update Code: | 20260130 |
| PubMed Central ID: | PMC7435258 |
| DOI: | 10.1002/advs.202000775 |
| PMID: | 32832351 |
| Database: | MEDLINE |
Journal Article