Adhesion of TiC/Fe Cermet Interface with C Vacancy: A First-Principles Study

被引：3

作者：

Zou, Zhengguang ^{[1
]}

Liu, Kai ^{[1
]}

Shen, Yufang ^{[1
]}

Xiao, Zhigang ^{[1
]}

Long, Fei ^{[1
]}

Wu, Yi ^{[1
]}

机构：

[1] Guilin Univ Technol, Key Lab New Proc Technol Nonferrous Met & Mat, Minist Educ, Guilin 541004, Guangxi, Peoples R China

来源：

ADVANCED MATERIALS, PTS 1-3 | 2012年 / 415-417卷

关键词：

TiC; Fe; cermet; interface; wetting; first-principles; C Vacancy; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; PSEUDOPOTENTIALS;

D O I：

10.4028/www.scientific.net/AMR.415-417.368

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This work focus on the effects of C vacancy on wetting of Fe to TiC/Fe at the cermet interfaces. We do the whole work using the first-principles density functional theories. The ideal work of adhesion of the pure interface is not big enough, comparing with the expeimental value. Our calculations suggest that the C vacancy at the interface is a very important factor for interface banding of TiC/Fe cermet composite. An adequate quantities of C vacancies at the interface can improve the wetting of TiC/Fe interfaces.

引用

页码：368 / 371

页数：4

共 7 条

[1]

Christensen A., 2001, ADV SERIES PHYSICAL, V11, P490

[2] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].