First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure
Joint Authors
Liu, Lili
Hu, Zhengquan
Xu, Weiwei
Chen, Cai
Wen, Yufeng
Source
Advances in Materials Science and Engineering
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-03-27
Country of Publication
Egypt
No. of Pages
9
Abstract EN
The lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations.
It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data.
By the elastic stability criteria under isotropic pressure, it is found that LiFeAs and NaFeAs with the tetragonal structure are not mechanically stable above 16 GPa and 18 GPa, respectively.
Besides, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and elastic anisotropy factors of LiFeAs in the pressure range of 0–16 GPa and NaFeAs in the pressure range of 0–18 GPa are systematically investigated.
It is shown that their ductilities increase with increasing pressure, and the ductility of NaFeAs is superior to that of LiFeAs under different pressures.
American Psychological Association (APA)
Hu, Zhengquan& Xu, Weiwei& Chen, Cai& Wen, Yufeng& Liu, Lili. 2018. First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure. Advances in Materials Science and Engineering،Vol. 2018, no. 2018, pp.1-9.
https://search.emarefa.net/detail/BIM-1120328
Modern Language Association (MLA)
Hu, Zhengquan…[et al.]. First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure. Advances in Materials Science and Engineering No. 2018 (2018), pp.1-9.
https://search.emarefa.net/detail/BIM-1120328
American Medical Association (AMA)
Hu, Zhengquan& Xu, Weiwei& Chen, Cai& Wen, Yufeng& Liu, Lili. First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure. Advances in Materials Science and Engineering. 2018. Vol. 2018, no. 2018, pp.1-9.
https://search.emarefa.net/detail/BIM-1120328
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1120328
