First-principles investigation on the effects of alloying elements on Cu/Mo interface

被引：2

作者：

Li, Zhenzhou ^{[1
]}

Ding, Pengzhan ^{[1
]}

Wang, Rongyang ^{[1
]}

Wang, Chengduo ^{[1
,2
]}

Li, Qingkui ^{[1
,2
]}

Sun, Benshuang ^{[1
,2
]}

Zhang, Yan ^{[3
,4
]}

机构：

[1] Zhengzhou Univ, Sch Mat Sci & Engn, 100 Sci Ave, Zhengzhou 450001, Henan, Peoples R China

[2] Zhongyuan Crit Met Lab, 100 Sci Ave, Zhengzhou 450001, Henan, Peoples R China

[3] Nanjing Inst Technol, Sch Mat Sci & Engn, Nanjing 211167, Jiangsu, Peoples R China

[4] Key Lab Adv Struct Mat & Applicat Technol Jiangsu, Nanjing 211167, Jiangsu, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 832卷

关键词：

First principles; Adhesion; Interfaces; Electronic structure; Alloying elements; NANOINDENTATION; MO;

D O I：

10.1016/j.cplett.2023.140895

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 influence of some alloying elements on the adhesion work and electron structure of the Cu/Mo interface was investigated by first-principles calculation. The results show that the work of Cu/Mo interface adhesion can be improved as some elements are introduced, such as W, Cr, and Nb. However, some other elements are unfavorable to the interface adhesion work, such as Y and Ni. The overlap region of states is large and the overlap peaks are strong between W-d and Cu-d compared with those between Mo-d and Cu-d. The reverse is true for the overlap states between Y-d and Cu-d.

引用

页数：4

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