Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC

doi:10.1088/1674-1056/24/8/088101

中国物理B ›› 2015, Vol. 24 ›› Issue (8): 88101-088101.doi: 10.1088/1674-1056/24/8/088101

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC

陈俊俊^a, 段济正^b, 赵大强^a, 张建荣^b, 杨阳^a, 段文山^a

a College of Physics and Electronics, Northwest Normal University (NWNU), Lanzhou 730070, China;
b Joint Laboratory of Atomic and Molecular Physics of NWNU & IMPCAS, Institute of Modern Physics, Chinese Academy of Sciences (IMPCAS), Lanzhou 730000, China

收稿日期:2014-12-23 修回日期:2015-02-10 出版日期:2015-08-05 发布日期:2015-08-05
基金资助:
Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2014GB104002), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA03030100), and the National Natural Science Foundation of China (Grant Nos. 11275156 and 11304324).

Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC

Chen Jun-Jun (陈俊俊)^a, Duan Ji-Zheng (段济正)^b, Zhao Da-Qiang (赵大强)^a, Zhang Jian-Rong (张建荣)^b, Yang Yang (杨阳)^a, Duan Wen-Shan (段文山)^a

a College of Physics and Electronics, Northwest Normal University (NWNU), Lanzhou 730070, China;
b Joint Laboratory of Atomic and Molecular Physics of NWNU & IMPCAS, Institute of Modern Physics, Chinese Academy of Sciences (IMPCAS), Lanzhou 730000, China

Received:2014-12-23 Revised:2015-02-10 Online:2015-08-05 Published:2015-08-05
Contact: Duan Wen-Shan E-mail:duanws@nwnu.edu.cn
Supported by:
Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2014GB104002), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA03030100), and the National Natural Science Foundation of China (Grant Nos. 11275156 and 11304324).

摘要/Abstract

摘要： This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti₂GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti₂GaC are also discussed in light of the density of states and the electron charge density.

关键词: MAX phase, first principles, vacancy, oxygen impurity

Abstract: This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti₂GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti₂GaC are also discussed in light of the density of states and the electron charge density.

Key words: MAX phase, first principles, vacancy, oxygen impurity

中图分类号: (Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))

81.05.Je

63.20.dk (First-principles theory) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)

陈俊俊, 段济正, 赵大强, 张建荣, 杨阳, 段文山. Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC[J]. 中国物理B, 2015, 24(8): 88101-088101.

Chen Jun-Jun (陈俊俊), Duan Ji-Zheng (段济正), Zhao Da-Qiang (赵大强), Zhang Jian-Rong (张建荣), Yang Yang (杨阳), Duan Wen-Shan (段文山). Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC[J]. Chin. Phys. B, 2015, 24(8): 88101-088101.

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Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC

Theoretical study of the effects of vacancy and oxygen impurity on Ti₂GaC

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