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

被引：2
|
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
收藏
页码：368 / 371
页数：4
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