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Computational Search for New W–Mo–B Compounds
journal contribution
posted on 2020-08-05, 20:13 authored by Alexander G. Kvashnin, Christian Tantardini, Hayk A. Zakaryan, Yulia A. Kvashnina, Artem R. OganovCrystal 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).