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Computational Search for New W-Mo-B Compounds
Skolkovo Inst Sci & Technol, Russia.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering. Skolkovo Inst Sci & Technol, Russia; Inst Solid State Chem & Mechanochem SB RAS, Russia.
Yerevan State Univ, Armenia.
Pirogov Russian Natl Res Med Univ, Russia.
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2020 (English)In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 32, no 16, p. 7028-7035Article in journal (Refereed) Published
Abstract [en]

Crystal structure prediction of new ternary compounds is challenging due to a very large chemical space with many possible compositions, few of which turn out to be stable. Using the evolutionary algorithm USPEX, here we predicted potentially superhard ternary compounds in the W-Mo-B system. Five new stable ternary compounds with various chemical compositions were predicted at different temperatures, and the composition-temperature phase diagrams were calculated. Electronic properties of the new compounds were studied in detail to find their correlation with the mechanical properties, crystal structure, and atomic composition (i.e., mass percentage of elements within the molecular formula).

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2020. Vol. 32, no 16, p. 7028-7035
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-169989DOI: 10.1021/acs.chemmater.0c02440ISI: 000566337800024OAI: oai:DiVA.org:liu-169989DiVA, id: diva2:1470939
Note

Funding Agencies|Russian Science FoundationRussian Science Foundation (RSF) [19-72-30043]; Skolkovo Foundation

Available from: 2020-09-26 Created: 2020-09-26 Last updated: 2020-09-26

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Tantardini, Christian
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Laboratory of Organic ElectronicsFaculty of Science & Engineering
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