First-principles study of Hf/Nb/Zr-doped MAX phases Ti3AlC2 and Ti3SiC2

被引：13
|
作者：
Nie, Jinlan [1 ]
Liu, Sishuo [1 ]
Zhan, Xiaofei [1 ]
Ao, Lei [1 ]
Li, Li [1 ]
机构：
[1] Univ Elect Sci & Technol China, Sch Phys, Chengdu 610054, Sichuan, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2019年 / 571卷
基金：
中国国家自然科学基金;
关键词：
MAX phases; Doping; Magnetism; Mechanical and thermal properties; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; CARBIDE; TEMPERATURE; STABILITY; CERAMICS; DEFECTS; NUCLEAR; ZR; SI;
D O I：
10.1016/j.physb.2019.06.052
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The effects of doping Hf/Nb/Zr on the structural, electronic, magnetic, mechanical, and thermal properties of Ti3AlC2 and Ti3SiC2 are investigated based on the density functional theory (DFT). Our calculations show that magnetism can be induced in Ti3AlC2 by doping Hf/Zr at c-ATi2 site due to the electron transfer. Doping Hf/Nb/Zr at the Ti1 site has minimal effect on the intrinsic mechanical properties of Ti3AlC2 and Ti3SiC2, in according with the previous experiment. Whereas doping Hf/Nb/Zr at the interstitial site has adverse effects on the host material, resulting in significantly decreased bulk, shear, Young's moduli and Debye temperature.
引用
收藏
页码：105 / 111
页数：7
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