Work function and cohesion properties of W-Fe interfaces

被引：22

作者：

Ren, Q. Q. ^{[1
]}

Fan, J. L. ^{[1
]}

Gong, H. R. ^{[1
]}

机构：

[1] Cent South Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

来源：

MATERIALS LETTERS | 2015年 / 145卷

关键词：

Interfaces; Simulation and modelling; W-Fe; First principles calculation; TUNGSTEN; W(110); ADSORPTION; ALGORITHM; COATINGS; HYDROGEN;

D O I：

10.1016/j.matlet.2015.01.082

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First principles calculations are used to systematically investigate two kinds of experimentally observed W-Fe interfaces, i.e., W/Fe (deposition of Won Fe) and Fe/W (deposition of Fe on W). It is found that the W/Fe interfaces possess higher work functions and are more eligible for corrosion resistance. Calculations also reveal that the interface orientation of (100) has higher interface strength and is thermally more stable with lower interface energy than the (110) counterpart, which seem good for the performance and lifetime of various W-Fe products. Moreover, the charge transfers and density of states would give a deep understanding of the cohesion properties of various W-Fe interfaces. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：205 / 208

页数：4

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