The brittle behavior and low strength of CoSb/TiCoSb interface are serious issues concerning the engineering applications of CoSb based or CoSb/TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb/TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb(100)/TiCoSb(111) and CoSb(100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb/TiCoSb interface occurs in CoSb since the structural stiffness of CoSb is much weaker than that of TiCoSb. This failure within CoSb can be explained through the softening of the Sb-Sb bond along with the cleavage of the Co-Sb bond in the interface. The failure mechanism of the CoSb/TiCoSb interface is similar to that of bulk CoSb, but the ideal tensile strength and failure strain of the CoSb/TiCoSb interface are much lower than those of bulk CoSb. This can be attributed to the weakened stiffness of the Co-Sb framework because of structural rearrangement near the interfacial region.
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