Effect of Fe substituted Co-free AB3-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation

Min Yu Zhang; Feng Wu; Dao Bin Mu; Guo Qing Cao

doi:10.4028/www.scientific.net/AMR.974.60

Effect of Fe substituted Co-free AB₃-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation

Min Yu Zhang, Feng Wu^*, Dao Bin Mu, Guo Qing Cao

^*Corresponding author for this work

School of Material Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

In this paper, First-principles calculation were used to investigate the effect of Fe substituted Co-free AB₃-type hydrogen storage alloys. (La₃Mg₆Ni₂₇)_1/3 alloy (Hex structure) and (La₃Mg₆Ni₂₆Fe₁)_1/3 alloy's crystal structures were build by Material studio software, Bond structure and DOS results were calculated. To compare with the calculated results, (La₃Mg₆Ni₂₇)_1/3 alloy and (La₃Mg₆Ni₂₆Fe₁)_1/3 alloy were synthesized by vacuum melting method. The effect of Fe on such alloys are discussed according to calculate results and experiment results, as a first-principle investigation.

Original language	English
Title of host publication	Material and Manufacturing Technology V
Publisher	Trans Tech Publications Ltd.
Pages	60-65
Number of pages	6
ISBN (Print)	9783038351498
DOIs	https://doi.org/10.4028/www.scientific.net/AMR.974.60
Publication status	Published - 2014
Event	5th International Conference on Material and Manufacturing Technology, ICMMT 2014 - Kuala Lumpur, Malaysia Duration: 8 May 2014 → 9 May 2014

Publication series

Name	Advanced Materials Research
Volume	974
ISSN (Print)	1022-6680
ISSN (Electronic)	1662-8985

Conference

Conference	5th International Conference on Material and Manufacturing Technology, ICMMT 2014
Country/Territory	Malaysia
City	Kuala Lumpur
Period	8/05/14 → 9/05/14

Keywords

First-principles calculation
Substitution

Access to Document

10.4028/www.scientific.net/AMR.974.60

Cite this

Zhang, M. Y., Wu, F., Mu, D. B., & Cao, G. Q. (2014). Effect of Fe substituted Co-free AB₃-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation. In Material and Manufacturing Technology V (pp. 60-65). (Advanced Materials Research; Vol. 974). Trans Tech Publications Ltd.. https://doi.org/10.4028/www.scientific.net/AMR.974.60

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title = "Effect of Fe substituted Co-free AB3-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation",

abstract = "In this paper, First-principles calculation were used to investigate the effect of Fe substituted Co-free AB3-type hydrogen storage alloys. (La3Mg6Ni27)1/3 alloy (Hex structure) and (La3Mg6Ni26Fe1)1/3 alloy's crystal structures were build by Material studio software, Bond structure and DOS results were calculated. To compare with the calculated results, (La3Mg6Ni27)1/3 alloy and (La3Mg6Ni26Fe1)1/3 alloy were synthesized by vacuum melting method. The effect of Fe on such alloys are discussed according to calculate results and experiment results, as a first-principle investigation.",

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Zhang, MY, Wu, F, Mu, DB & Cao, GQ 2014, Effect of Fe substituted Co-free AB₃-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation. in Material and Manufacturing Technology V. Advanced Materials Research, vol. 974, Trans Tech Publications Ltd., pp. 60-65, 5th International Conference on Material and Manufacturing Technology, ICMMT 2014, Kuala Lumpur, Malaysia, 8/05/14. https://doi.org/10.4028/www.scientific.net/AMR.974.60

Effect of Fe substituted Co-free AB₃-type hydrogen storage alloys used for Ni-MH batteries: A first-principles investigation. / Zhang, Min Yu; Wu, Feng; Mu, Dao Bin et al.
Material and Manufacturing Technology V. Trans Tech Publications Ltd., 2014. p. 60-65 (Advanced Materials Research; Vol. 974).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AB - In this paper, First-principles calculation were used to investigate the effect of Fe substituted Co-free AB3-type hydrogen storage alloys. (La3Mg6Ni27)1/3 alloy (Hex structure) and (La3Mg6Ni26Fe1)1/3 alloy's crystal structures were build by Material studio software, Bond structure and DOS results were calculated. To compare with the calculated results, (La3Mg6Ni27)1/3 alloy and (La3Mg6Ni26Fe1)1/3 alloy were synthesized by vacuum melting method. The effect of Fe on such alloys are discussed according to calculate results and experiment results, as a first-principle investigation.

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