First-principles investigation of the vacancy-related properties of Ta2AlC

被引：1

作者：

Liu, Jitao ^{[1
,2
]}

Meng, Zhaocang ^{[1
,2
]}

Liu, Jiajia ^{[1
,3
]}

Zhu, Xiaolu ^{[1
,3
]}

Wang, Canglong ^{[1
,2
]}

Yang, Lei ^{[1
,2
]}

机构：

[1] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China

[2] Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China

[3] Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2019年 / 33卷 / 18期

关键词：

Ta2AlC; vacancy formation energy; first-principles calculations; LI ION BATTERIES; ELECTRONIC-PROPERTIES; ANODE MATERIAL; MAX PHASES; PSEUDOPOTENTIALS; ENERGY; TI3C2;

D O I：

10.1142/S0217984919502099

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The formation energies and formation volumes of the Ta, Al, and C vacancies in Ta2AlC have been calculated by using first-principles method. The results have shown that the vacancy formation is energetically most favorable for the C atom with formation energy of 1.72 eV. The formation energies of Ta and Al vacancies are 3.44 eV and 3.52 eV, respectively. The electronics properties show that the Ta vacancy has a clear effect on the conductivity of the Ta2AlC. This result indicates that Ta2AlC is a good candidate material for high-temperature and nuclear applications.

引用

页数：7

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