Computational Search for New W–Mo–B Compounds
Source abstract
Abstract
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).
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced materials and composites · Boron and Carbon Nanomaterials Research · Intermetallics and Advanced Alloy Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Skolkovo Institute of Science and Technology, 30 Bolshoi Boulevard, Moscow 121025, Russian Federation
Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, 630128 Novosibirsk, Russian Federation
Linköping University, SE-581 83 Linköping, Sweden
Yerevan State University, 1 Alex Manoogian Street, Yerevan 0025, Armenia
Pirogov Russian National Research Medical University, 1 Ostrovityanova Street, Moscow 117997, Russian Federation
Funding
Russian Science Foundation
References (66)
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