First principles calculation on cohesion properties of PdCu-Mo2C interfaces

被引：4
作者：
Liu, Liucheng [1 ]
Yu, Yi [1 ]
Kuang, Fangguang [1 ]
Zhou, Shengfeng [2 ,3 ]
Gong, Haoran [4 ]
机构：
[1] Gannan Normal Univ, Coll Phys & Elect Informat, Ganzhou 341000, Jiangxi, Peoples R China
[2] Jinan Univ, Inst Adv Wear & Corros Resistance & Funct Mat, Guangzhou 510632, Peoples R China
[3] Foshan Univ, Sch Mat Sci & Energy Engn, Foshan 528000, Guangdong, Peoples R China
[4] Cent South Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
来源：
SURFACE SCIENCE | 2022年 / 716卷
基金：
中国国家自然科学基金;
关键词：
PdCu-Mo2C interface; Energy of formation; Strain energy; Cohesion properties; First-principle calculations; TOTAL-ENERGY CALCULATIONS; HYDROGEN PERMEATION; H-2; TRANSPORT; 1ST-PRINCIPLES CALCULATIONS; MEMBRANES; MO2C; ADSORPTION; SULFUR; PHASE; FLUX;
D O I：
10.1016/j.susc.2021.121962
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页数：5
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