First principles calculation on cohesion properties of PdCu-Mo2C interfaces

Autor:	Liucheng Liu, Yi Yu, Haoran Gong, Fangguang Kuang, Shengfeng Zhou
Rok vydání:	2022
Předmět:	Materials science Chemical physics Materials Chemistry Cohesion (chemistry) Surfaces and Interfaces Substrate (electronics) Electronic structure Condensed Matter Physics Surfaces Coatings and Films Strain energy
Zdroj:	Surface Science. 716:121962
ISSN:	0039-6028
DOI:	10.1016/j.susc.2021.121962
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::172d12d44c741a37f2c375948cd6e58f https://doi.org/10.1016/j.susc.2021.121962 Zobrazit plný text záznamu Full Text from ScienceDirect