Please wait a minute...
Acta Metall Sin(English)  1994, Vol. 7 Issue (3): 220-228    DOI:
Research paper Current Issue | Archive | Adv Search |
SELF-CONSISTENT TOTAL ENERGIES AND ELECTRONIC STRUCTURES OF HYDROGENIZED Ni, Al AND Ni_3Al
XIE Qian, CHEN NanxianUniversity of Science and Technology Beijing. Beijing, China
Download:  PDF(693KB) 
Export:  BibTeX | EndNote (RIS)      
Abstract  By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of density functional theory, the total energies and the electron-ic sTructures ofNi, Al, and their hydrides NiH. A1H and Ni3AlH are calculated. The theoretical excess energies and the lattice strains due to hydrogen absorption consequently obtained from the ah initio results indicate that Ni is a better hydrogen absorber than Al, an. the absorptivity of Ni3Al dramatically decreases owing to the repulsion between Al and H On the other hand, the changes of band structures due to hydrogenation are found to be remparkable except that tor Al. and they are shown to be the qualitative manifestation of existing conclusions from photoemission experiments.
Key words:  total energy      electronic structure      hydrogenized Ni. Ai. Ni3Al     
Received:  25 June 1994      Published:  10 October 2009
Service
E-mail this article
Add to citation manager
E-mail Alert
RSS
Articles by authors

Cite this article: 

XIE Qian, CHEN NanxianUniversity of Science and Technology Beijing. Beijing, China. SELF-CONSISTENT TOTAL ENERGIES AND ELECTRONIC STRUCTURES OF HYDROGENIZED Ni, Al AND Ni_3Al. Acta Metall Sin(English), 1994, 7(3): 220-228.

URL: 

http://www.amse.org.cn/EN/     OR     http://www.amse.org.cn/EN/Y1994/V7/I3/220

[1]Hydrogen in Metals Ⅰand Ⅱ.Vol.28.29.edited by Alefeld G and Volkl J (Springer Verug.New York.1978)
[2]Bittner H F and Badcock C C.J.Electrochem.Soc.,1983;193C:130
[3]Jones S E.et al.,Nature(London)1989;338:737
[4]Wang X W.Louie S G and Cohen M L.Phys.Rev.1989;40B:5822
[5]Liu C T.in.Alloy Phase Stability.Ed.by Gonis A and Stocks G M.Kluwer Publications.1989
[6]Anderser O K.Phys.Rev.1975;12B:3060
[7]Skriver H L.The LMTO Methol.Springer.Berlin.1984
[8]Hohenberg P and Kohn W.Phys.Rev.1964;136:8864
[9]Kobn W and Sham L J.Phys.Rev.1965;140A:1133
[10]Wolverton.et al.Phys.Rev,1993;48B:726
[11]Hedin L and Lundqvist BI.J.Phys,1971;4C:2060
[12]Biscarimi A.Coluzzi B and Mazzolai F M.Phys,Rev,1994;49B:969
[13]Monkhorst J H and Pack J K.Phys.Rev,1976;13B;5188
[14]Stassis S.Phys.Stat.Sol,1981;64A:335
[15]Kittel C. Introduction to Solid State Physics,6th edn.Wiley.New York.1986
[16]Simmons G and Wang W.Single Crvstal Elastic Constants and Calculated Aggregate Properties.Cambridge:MIT Press.1971
[1] Santhosh Manoharan, Rajeswarapalanichamy Ratnavelu, Sudhapriyanga Ganesapandian, Kanagaprabha Shanmugam, Iyakutti Kombiah. Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH4 (M=B, Al, Ga)[J]. Acta Metallurgica Sinica(English letters), 2015, 28(8): 975-983.
[2] Ratnavelu Rajeswarapalanichamy, Manoharan Santhosh, Ganesapandian Sudhapriyanga, Shanmugam Kanagaprabha, Kombaih Iyakutti. Structural Stability, Electronic Structure and Mechanical Properties of Li-N-H System[J]. Acta Metallurgica Sinica(English letters), 2015, 28(5): 550-558.
[3] Shunning Li, Baixin Liu, Jianbo Liu. First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co-Mo Alloys[J]. Acta Metallurgica Sinica(English letters), 2014, 27(6): 1057-1062.
[4] Li Li,Shibo Xing. Catalytic Effect Analysis of Metallic Catalyst During Diamond Single Crystal Synthesis[J]. Acta Metallurgica Sinica(English letters), 2014, 27(1): 161-167.
[5] Jun CAI, Daogang LU. Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations[J]. Acta Metallurgica Sinica(English letters), 2013, 26(1): 25-32.
[6] Dong CHEN,Jingdong CHEN,Yinglu ZHAO,Hailiang HUO,Benhai YU,Deheng SHI. First-principles calculations of LaNi5-xSnxHy  intermetallics and intermediate phase[J]. Acta Metallurgica Sinica(English letters), 2009, 22(5): 330-338.
[7] D. Chen, G.X. Li, D.L. Zhang, T. Gao. Electronic Structure Of The Lani5-Xgax Intermetallic Compounds[J]. Acta Metallurgica Sinica(English letters), 2008, 21(3): 157-162 .
[8] K. Ibrahim. INVESTIGATION ON THE VALENCE STATE OF Ce ATOM IN BULK AND NANOCRYSTAL CeO2 BY X-RAY ABSORPTION AND PHOTOEMISSION[J]. Acta Metallurgica Sinica(English letters), 2001, 14(6): 511-516 .
[9] Z.Y. Wu. INVESTIGATION OF BONDING IN NANO-SiO2 BY Si L2,3 X-RAY ABSORPTION NEAR-EDGE STRUCTURE SPECTROSCOPY[J]. Acta Metallurgica Sinica(English letters), 2001, 14(6): 473-478 .
[10] M.Morinaga and H. Yukawa Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, Japan. CHARACTERISTICS OF METAL-HYDROGEN INTERACTION IN HYDROGEN STORAGE ALLOYS[J]. Acta Metallurgica Sinica(English letters), 2000, 13(2): 593-599.
[11] S.Q. Duan, S.J. Liu and B.K. Ma(Department of Physics, Beijing Normal University, Beijing 100875, China). TOTAL ENERGIES AND ELECTRONIC STRUCTURES OF CO_3Ti AND HYDROGENIZED Co_3Ti[J]. Acta Metallurgica Sinica(English letters), 1998, 11(3): 197-201.
[12] S. Tanimori and S. Shimamura(Department of Applied Science, Faculty of Engineering, Yamaguchi University, Ube 755, Japan). ELECTRONIC STATES AND HYDROGEN EMBRITTLEMENT IN TRANSITION METALS[J]. Acta Metallurgica Sinica(English letters), 1997, 10(3): 271-275.
[13] XU Dongsheng; SONG Yan; LI Dong; HU Zhuangqi(Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China)(Northeastern University, Shenyang, China). SUBSTITUTION BEHAVIOR OF ALLOYING ELEMENTS IN INTERMETALLIC COMPOUND,TiAl[J]. Acta Metallurgica Sinica(English letters), 1995, 8(z1): 609-613.
[14] LUO Meiqing CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,ChinaYU Zhizhong Shanghai Institute of Testing Technics,Shanghai,ChianNING Yuantao ZHOU Xinming Kunming Institute of Precious Metals,Kunming,China CHEN Nianyi,Professor,Shanghai Institute of Metallurgy,Academia Sinica,Shanghai 200050,China. ELECTRONIC STRUCTURE OF Pd-Y-Si GLASSES[J]. Acta Metallurgica Sinica(English letters), 1990, 3(8): 140-141.
[15] AO Ming,WANG Qidong Zhejiang University,Hangzhou China Dept.of Materials Science,Zhejiang University,Hangzhou 310013,China. HYDROGEN STORAGE PROPERTIES OF Mg MODIFIED WITH TETRAHYDROFURAN[J]. Acta Metallurgica Sinica(English letters), 1990, 3(6): 415-418.
No Suggested Reading articles found!
ISSN: 1005-0302
CN: 21-1315/TG
Home
About AMSE
Privacy Statement
Terms & Conditions
Editorial Office: Acta Metallurgica Sinica(English Letters), 72 Wenhua Rd.,
Shenyang 110016, China
Tel: +86-024-83978879
E-mail:ams@imr.ac.cn

Copyright © 2016 AMSE, All Rights Reserved.