Concept of the Supporting Substructure in Intermetallics: V, Nb, and Ta Binary Compounds and Alloys

A novel approach to the modeling and analysis of crystal
structures
of binary intermetallic compounds is proposed, which is based on the
concept of a supporting substructure (supporting net). We represent
crystal structures of intermetallics as three-periodic atomic nets
in which a component (three-periodic subnet) consisting of metal atoms
of the same type is selected. Atoms of the other metal are considered
to occupy cages in the substructure; the cages are modeled as the
natural tiles constructed from the supporting net according to a strict
algorithm. We have shown that many supporting substructures are topologically
related to the structures of the elemental metals. This means that
the structure of many intermetallic compounds can be treated like
alloys as a result of the substitution of some atoms of elemental
metal with the atoms of another metal. The difference from alloys
is that in an intermetallic compound, a regular part of the structure
of one metal is substituted, not random separate atoms. Based on the
proposed approach, we have explored 570 V-, Nb-, or Ta-containing
binary intermetallics. A number of structural relations between metals
and intermetallic compounds have been revealed, and possible applications
for modeling hypothetical intermetallic structures have been discussed.