First principles calculation on cohesion properties of PdCu-Mo2C interfaces

The various PdCu-Mo2C interfaces are used to find out the interface stability and interface strength by means of first-principle calculations. It is revealed that the interface orientation plays an important role in interface strength of PdCu-Mo2C interfaces, i.e., the Mo2C(001)/PdCu(110) interface possesses higher interface strength with higher work of separation than the corresponding Mo2C(100)/PdCu(110) and Mo2C(010)/PdCu(112) interfaces. Calculations also reveal that the formation of PdCu(110)-Mo2C(001), PdCu(110)-Mo2C(100), and PdCu (112)-Mo2C(010) interfaces based on PdCu substrate is more effective and could be thermodynamically stable, suggesting the three interfaces could be formed in the actual samples. Furthermore, the electronic structure would give a further understanding of the cohesion properties of various PdCu-Mo2C interfaces.

Automated summary

The study reveals that the orientation of the PdCu-Mo2C interface plays a crucial role in determining interface strength, with the Mo2C(001)/PdCu(110) interface showing the highest strength. The formation of these interfaces based on a PdCu substrate is effective and thermodynamically stable, suggesting their potential formation in actual samples. The electronic structure further provides insights into the cohesion properties of these interfaces.