First Principles Calculation of LaNi3 Type Hydrogen Storage Alloy Mg Atoms Occupying

Wei Gao; Fei Xie; Zi Tong Wen

doi:10.4028/www.scientific.net/AMR.1033-1034.849

Paper Titles

Effect of Microporosity on the Tensile Properties of High-Pressure Die-Cast AM50 Magnesium Alloy
p.824

Effects of Temperature on Galvanic Corrosion Behaviors of Super 13Cr and P110 Steel Couples in NaCl Solution
p.829

Influence of Heat Input on Grain Size in the Structure of 316LN Stainless Steel Welded Joints
p.834

Nb-W Alloy Prepared by Mechanical Alloying and Optimal Design of Corresponding Milling Variables
p.839

First Principles Calculation of LaNi₃ Type Hydrogen Storage Alloy Mg Atoms Occupying
p.849

A Meshless Local Collocation Method for Natural Frequencies and Mode Shapes of Functionally Graded Plates
p.855

A nth-Order Shear Deformation Theory for the Free Vibration Analysis of the Isotropic Plates on Elastic Foundations
p.860

Ablation Behaviors of 3D Fine Woven Pierced Carbon/Carbon Composites
p.864

Crystallization Behavior and Mechanical Properties of PP/EVA Blends
p.869

HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 1033-1034First Principles Calculation of LaNi3 Type...

First Principles Calculation of LaNi₃ Type Hydrogen Storage Alloy Mg Atoms Occupying

Abstract:

Using the first principles calculation method calculated the Mg substitutional atoms occupying law in LaNi₃alloy. The results of total energy showed ,when Mg atoms occupy the bit of 6c,LaNi₃ alloy is more stable. And substitutional atoms tend to non adjacent. The result of size effect and electronic structure showed that ,the size effect is a major determinant of substitutional Mg substitutional atoms.

You might also be interested in these eBooks

Advances in Chemical Engineering and Advanced Materials IV

View Preview

Info:

Periodical:

Advanced Materials Research (Volumes 1033-1034)

Pages:

849-852

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1033-1034.849

Citation:

Cite this paper

Online since:

October 2014

Authors:

Wei Gao*, Fei Xie, Zi Tong Wen

Keywords:

First Principles, LaNi₃, Occupation

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

* - Corresponding Author

References

[1] K Kadir et al. J Alloys Compd[J], 1997, 257: 115.

Google Scholar

[2] K Kadir et al. J Alloys Compd[J], 2000, 302: 112.

Google Scholar

[3] Shiqiang Hao, Bernard Delley and Stan Veprek: Superhard Nitride-Based Nanocomposites: Roleof Interfaces and Effect of Impurities, Physical Review Letters , PRL 97, (2006), 086102.

DOI: 10.1103/physrevlett.97.086102

Google Scholar

[4] Latroche M et al. J Alloys Compd[J], 2003, 356~357: 461.

Google Scholar

[5] R. F. Zhang, A. S. Argon, and S. Veprek: Friedel Oscillations are Limiting the Strength of Superhard Nanocomposites and Heterostructures, Physical Review Letters, PRL 102, (2009), 015503.

DOI: 10.1103/physrevlett.102.015503

Google Scholar

[6] K. Kadir, T. Sakai, I. Uehara: Journal of Alloys and Compounds[J], 257 (1997) 115-121.

Google Scholar

[7] K. Kadir , T. Sakai, I. Uehara: Journal of Alloys and Compounds[J], 302 (2000) 112–117.

Google Scholar

[8] J. Chen, N. Kuriyama, H.T. Takeshita, H. Tanaka, T. Sakai, M. Haruta, Electrochem. Solid-State Lett. 3 (6) (2000) 249.

Google Scholar

[9] T. Kohno, H. Yoshida, F. Kawashima, T. Inaba, I. Sakai, M. Yamamoto,M. Kanda, J. Alloys Compd. 311 (2000) L5.

DOI: 10.1016/s0925-8388(00)01119-1

Google Scholar

[10] H.G. Pan, Y.F. Liu, M.X. Gao, Y.Q. Lei, Q.D. Wang, J. Electrochem. Soc. 150 (5) (2003) A565.

Google Scholar

[11] Aoki K, Masumoto T. Journal of Alloys and Compounds[J], 1995, 231: 20.

Google Scholar