Acta Metall Sin  2008, Vol. 44 Issue (3): 351-356     DOI:

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First-Principles Investigation on Effect of Co On Hydrogen Storage Properties of ZrMn2 Alloy

LIANG Chu; XU Lingyan; YAO Chunxian;LAN Zhiqiang; LI Guangxu; GUO Jin

LIANG Chu; XU Lingyan; YAO Chunxian; LAN Zhiqiang; LI Guangxu; GUO Jin. First-Principles Investigation on Effect of Co On Hydrogen Storage Properties of ZrMn2 Alloy. Acta Metall Sin, 2008, 44(3): 351-356 .

Abstract References Related Articles Recommended Metrics Download:  PDF(801KB)  Export:  BibTeX | EndNote (RIS)       Abstract  The electronic structures and formation enthalpy of alloys Zr4Mn8-xCox（x=0, 2, 3）and hydrides are investigated using Plane-wave pseudo-potential method based on density function theory. Calculated and experimental trends of cell parameters and formation enthalpy are consistent with increasing Co content. The density of states of Zr 4d band at Fermi level and interactions of H—Zr(2) and H—Mn(6h) play a dominant role in stability of hydrides. We find that the changes of cell volume and interactions among 6h sites atoms with increasing Co content are important factors to affect platform pressure of alloys. Key words:  ZrMn2 alloy      Hydrogen-storage property      Electronic structure       Received:  14 June 2007      ZTFLH:  TG239.7   Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors LIANG Chu XU Lingyan YAO Chunxian LAN Zhiqiang LI Guangxu GUO Jin URL:  https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/Y2008/V44/I3/351 [1]Moriwaki Y,Gamo T,Seri H,Iwaki T.J Less-Common Met,1991;172-174:1211 [2]Yonezu I,Nasako K,Honda N,Sakai T.J Less-Common Met,1983;89:351 [3]Shaltiel D,Jacob I,Davidov D.J Less-Common Met, 1977;53:117 [4]Fujitani S,Yonezu I,Saito T,Furukawa N,Akiba E, Hayakawa H,Ono S.J Less-Common Met,1991;172 174:220 [5]Pourarian F,Sinha V K,Wallace W E,Smith H K.J Less Common Met,1982;88:451 [6]Hsu Y S,Perng T P.J Alloys Compd,1995;227:180 [7]Li G P,Nishimiya N,Satoh H,Kamegashira N.J Alloys Compd,2005;393:231 [8]Yonezu I,Fu jitani S,Furkawa A,Nasako K,Yonesaki T, Saito T,Furukawa N.J Less-Common Met,1991;168: 201 [9]Moriwaki Y,Gamo T,Shintani A,Iwaki T.Denki Kagaku, 1989;57:137 [10]Komazaki Y,Uchida M,Suda S,Suzuki A,Ono S, Nishimiya N.J Less-Common Met,1983;89:269 [11]Suzuki A,Nishimiya N,Ono S,Higano S,Kamino K. 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