材料期刊网

The bonding characteristics of A(3)B L1(2) intermetallics have been studied by the discrete variational X(alpha) cluster method. Two concepts, i.e. similarity of bonding strength and delocalization of bonding electrons, are introduced to explain the ductility or brittleness of the materials. The analysis of bonding characteristics shows that the strength of the A-A bond is similar to that of the A-B bond in A(3)B L1(2) intermetallics, and the delocalized degree of bonding electrons is different between the ductile and brittle intermetallics. This is a dominant factor in governing the ductile/brittle behavior of the materials. Environmental embrittlement in some intermetallics is related to the reactive centers in grain boundaries, which is due to the directional bonding and a small amount of charge transfer, and the reactive centers weaken the ability against the attack of the environmental species. The effect of stoichiometry on ductility contributes to the degree of delocalized bonding electrons. Mechanical strength of the materials is correlated with the covalent bond strength.