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

页码：105 / 111

页数：7

共 50 条

[41] Sinterability, Mechanical Properties and Wear Behavior of Ti3SiC2 and Cr2AlC MAX Phases
Tabares, Eduardo
Kitzmantel, Michael
Neubauer, Erich
Jimenez-Morales, Antonia
Tsipas, Sophia A.
CERAMICS-SWITZERLAND, 2022, 5 (01): : 55 - 74
[42] Cytocompatibility of Ti3AIC2, Ti3SiC2, and Ti2AIN: In Vitro Tests and First-Principles Calculations
Chen, Ke
Qiu, Nianxiang
Deng, Qihuang
Kang, Min-Ho
Yang, Hui
Baek, Jae-Uk
Koh, Young-Hag
Du, Shiyu
Huang, Qing
Kim, Hyoun-Ee
ACS BIOMATERIALS SCIENCE & ENGINEERING, 2017, 3 (10): : 2293 - 2301
[43] Elastic properties, tensile strength, damage tolerance, electronic and thermal properties of TM3AlC2 (TM = Ti, Zr and Hf) MAX phases: A first-principles study
Yang, Ancang
Duan, Yonghua
Bao, Longke
Peng, Mingjun
Shen, Li
VACUUM, 2022, 206
[44] Ti3SiC2 and Ti3AlC2: Comparative Analyses of Physicomechanical Properties, Potentials of Use in Nuclear Waste Disposal
Arlashkin, I. E.
Perevislov, S. N.
INORGANIC MATERIALS-APPLIED RESEARCH, 2024, 15 (01) : 151 - 155
[45] Effects of neutron irradiation of Ti3SiC2 and Ti3AlC2 in the 121-1085 °C temperature range
Tallman, Darin J.
He, Lingfeng
Gan, Jian
Caspi, El'ad N.
Hoffman, Elizabeth N.
Barsoum, Michel W.
JOURNAL OF NUCLEAR MATERIALS, 2017, 484 : 120 - 134
[46] Elastic constants of polycrystalline Ti3AlC2 and Ti3SiC2 measured using coherent inelastic neutron scattering
Gray, Veronica
Kisi, Erich H.
Kirstein, Oliver
Stampfl, Anton P. J.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2017, 100 (02) : 705 - 712
[47] Synthesis of high-purity Ti3SiC2 and Ti3AlC2 by spark plasma sintering (SPS) technique
Zhou, WB
Me, BC
Zhu, JQ
Hong, XL
JOURNAL OF MATERIALS SCIENCE, 2005, 40 (08) : 2099 - 2100
[48] Ti3SiC2、Ti3AlC2复相材料高温抗氧化行为的研究
袁蝴蝶
孙高磊
卢琳琳
高魁
尹洪峰
热加工工艺, 2012, 41 (18) : 12 - 13+20
[49] Synthesis of high-purity Ti3SiC2 and Ti3AlC2 by spark plasma sintering (SPS) technique
Weibing Zhou
Bingchu Mei
Jiaoqun Zhu
Xiaolin Hong
Journal of Materials Science, 2005, 40 : 2099 - 2100
[50] Long time oxidation study of Ti3SiC2,Ti3SiC2/SiC, and Ti3SiC2/TiC composites in air
Barsoum, MW
Ho-Duc, LH
Radovic, M
El-Raghy, T
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2003, 150 (04) : B166 - B175

← 1 2 3 4 5 →