First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X = C, Si, Ge, Sn, Pb) alloys

被引：11
|
作者：
Hong, Dan [1 ,3 ]
Zeng, Wei [2 ]
Xin, Zhao [1 ,3 ]
Liu, Fu-Sheng [1 ,3 ]
Tang, Bin [4 ]
Liu, Qi-Jun [1 ,3 ]
机构：
[1] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ China, Sch Phys Sci & Technol, Chengdu 610031, Sichuan, Peoples R China
[2] Chengdu Univ Tradit Chinese Med, Coll Med Technol, Teaching & Res Grp Chem, Chengdu 610075, Sichuan, Peoples R China
[3] Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Sichuan, Peoples R China
[4] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2019年 / 33卷 / 16期
关键词：
First-principles calculations; TiNi-X alloys; structure; elastic properties; electronic properties; SHAPE-MEMORY ALLOYS; ELASTIC-CONSTANTS; THERMAL-PROPERTIES; PHASE-TRANSITIONS; STABILITY; CRYSTAL; TRANSFORMATION; SEMICONDUCTOR; DEFORMATION; BEHAVIOR;
D O I：
10.1142/S0217979219501674
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We adopted the first-principles calculations within density functional theory (DFT) to investigate the structures, elastic, and electronic properties of ternary TiNi-X alloys with different four main-group elements by using the CASTEP code. The lattice constants and volumes increase gradually from C to Pb. The mechanical stability has been discussed by utilizing the criteria. All alloys are mechanically stable except TiNiPb. The values of Young's modulus gradually decreased. Oppositely, the values of B/G and nu are increased, respectively. The ductility/brittleness of alloys is distinct. In addition, the width of pseudogap is gradually decreased, which is consistent with hardness, showing that the covanlency of TiNi-X alloys is decreased. Similarly, these properties of the remaining alloys are also discussed and results are stated in the paper.
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页数：13
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