First principles calculation on cohesion properties of PdCu-Mo2C interfaces
نویسندگان
چکیده
The various PdCu-Mo2C interfaces are used to find out the interface stability and strength by means of first-principle calculations. It is revealed that orientation plays an important role in interfaces, i.e., Mo2C(001)/PdCu(110) possesses higher with work separation than corresponding Mo2C(100)/PdCu(110) Mo2C(010)/PdCu(112) interfaces. Calculations also reveal formation PdCu(110)-Mo2C(001), PdCu(110)-Mo2C(100), PdCu(112)-Mo2C(010) based on PdCu substrate more effective could be thermodynamically stable, suggesting three formed actual samples. Furthermore, electronic structure would give a further understanding cohesion properties
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ژورنال
عنوان ژورنال: Surface Science
سال: 2022
ISSN: ['1879-2758', '0039-6028']
DOI: https://doi.org/10.1016/j.susc.2021.121962