First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2
Wang, H; Han, H; Yin, G; Wang, CY; Hou, YY; Tang, J; Dai, JX; Ren, CL; Zhang, W; Huai, P
2017
发表期刊MATERIALS
ISSN1996-1944
卷号10期号:2页码:-
文章类型期刊论文
摘要MAX phase materials have attracted increased attention due to their unique combination of ceramic and metallic properties. In this study, the properties of vacancies in Ti3AlC2 and Ti3SiC2, which are two of the most widely studied MAX phases, were investigated using first-principles calculations. Our calculations indicate that the stabilities of vacancies in Ti3SiC2 and Ti3AlC2 differ greatly from those previously reported for Cr2AlC. The order of the formation energies of vacancies is V-Ti(a) > V-Ti(b) > V-C > V-A for both Ti3SiC2 and Ti3AlC2. Although the diffusion barriers for Ti3SiC2 and Ti3AlC2 are similar (similar to 0.95 eV), the properties of their vacancies are significantly different. Our results show that the vacancy-vacancy interaction is attractive in Ti3AlC2 but repulsive in Ti3SiC2. The introduction of V-Ti and V-C vacancies results in the lattice constant c along the [0001] direction increasing for both Ti3SiC2 and Ti3AlC2. In contrast, the lattice constant c decreases significantly when V-A are introduced. The different effect of V-A on the lattice constants is explained by enhanced interactions of nearby Ti layers.
关键词Max Phases Vacancies Diffusion Barrier Density Functional Theory
DOI10.3390/ma10020103
收录类别SCI
语种英语
WOS记录号WOS:000395445800010
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27327
专题中科院上海应用物理研究所2011-2018年
推荐引用方式
GB/T 7714
Wang, H,Han, H,Yin, G,et al. First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2[J]. MATERIALS,2017,10(2):-.
APA Wang, H.,Han, H.,Yin, G.,Wang, CY.,Hou, YY.,...&Huai, P.(2017).First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2.MATERIALS,10(2),-.
MLA Wang, H,et al."First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2".MATERIALS 10.2(2017):-.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
First-Principles Stu(3446KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wang, H]的文章
[Han, H]的文章
[Yin, G]的文章
百度学术
百度学术中相似的文章
[Wang, H]的文章
[Han, H]的文章
[Yin, G]的文章
必应学术
必应学术中相似的文章
[Wang, H]的文章
[Han, H]的文章
[Yin, G]的文章
相关权益政策
暂无数据
收藏/分享
文件名: First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。