First-principles plane-wave pseudopotential method calculations for Cu alloying Mg2 Ni hydride

• Autorzy: Zhang J. , Zhou D. W. , Peng P. , Liu J. S.
• Języki publikacji: EN

Abstrakty

EN

Energetics and electronic structures have been calculated based on the first-principles plane-wave pseudopotential method for Cu alloying Mg2Ni phases and the corresponding hydrides. These calculations show that the Mg2Ni(II)1-xCux (x = 1/3) phase has the highest structural stability and Cu alloying Mg2Ni hydride benefits the improvement of the dehydrogenating properties of the system, which is also well explained through the density of states (DOS) and the charge distributions of Mg2Ni phases and Mg2Ni hydrides with and without Cu alloying.

Słowa kluczowe

EN

Mg2Ni phase; heat of formation; plane-wave pseudopotential theory; dehydrogenating properties; electronic structure

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2008
• Tom: Vol. 26, No. 3
• Strony: 681--691
• Opis fizyczny: Bibliogr. 24 poz.

Twórcy

autor

Zhang J.

autor

Zhou D. W.

autor

Peng P.

autor

Liu J. S.

• State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China 1,

Bibliografia

• [1] KOHNO T., KANDA M., J. Electrochem. Soc., 144 (1997), 2384.
• [2] ZHANG Y.S., YANG H.B., YUAN H.T., YANG E.D., ZHOU Z.X., SONG D.Y., J. Alloys Comp., 269 (1998), 278.
• [3] LIANG G., HUOT J., BOILY S., VANNESTE A., SCHULZ R., J. Alloys Comp., 282 (1999), 286.
• [4] ZALUSKI L., ZALUSKA A., TESSIER P., STROM-OLSEN J.O., SCHULZ R., J. Alloys Comp., 217 (1995), 295.
• [5] DEHOUCHE Z., JIAOZANDRY R., GOYETTE J., BOSE T.K., J. Alloys Comp., 288 (1999), 269.
• [6] SIMICIC M.V., ZDUJIC M., DIMITRIJEVIC R., NIKOLIC-BUJANOVIC L., POPOVIC N.H., J. Power Sources, 158 (2006), 730.
• [7] YANG H., YUAN H., JI J., SUN H., ZHOU Z., ZHANG Y., J. Alloys Comp., 330–332 (2002), 640.
• [8] GARCIA G.N., ABRIATA J.P., SOFO J.O., Phys. Rev. B., 59 (1999), 11746.
• [9] TAKAHASHI Y., YUKAWA H., MORINAGA M., J. Alloys Comp., 242 (1996), 98.
• [10] JASEN P.V., GONZÁLES E.A., BRIZVELA G., NAGEL O.A., GONZÁLES G.A., Juan A., Int. J. Hydrogen En., 32 (2007), 4943.
• [11] SEGALL M.D., LINDAN P.L.D., PROBERT M.J., PICKARD C.J., HASNIP P.J., CLARK S.J., PAYNE M.C., J. Phys.: Condens. Matter, 14 (2002), 2717.
• [12] MARLO M., MILMAN V., Phys. Rev. B., 62 (2000), 2899.
• [13] VANDERBILT D., Phys. Rev. B., 41 (1990), 7892.
• [14] FRANCIS G.P., PAYNE M.C., J. Phys.: Condens. Matter, 2 (1990), 4395.
• [15] HAMMER B., HANSEN L.B., NØRSKOV J.K., Phys. Rev. B., 59 (1999), 7413.
• [16] MONKHORST H.J., PACK J.D., Phys. Rev. B., 13 (1976), 5188.
• [17] SONG Y., GUO Z.X., YANG R., LI D., Acta Mater., 49 (2001), 1647.
• [18] MEDVEDEVA M.I.,GORNOSTYREV Y.N., NOVIKOV D.L., Acta Mater., 46 (1998), 3433.
• [19] SAHU B.R., Mater. Sci. Eng. B., (49) 1997, 74.
• [20] NGOK T., TKHAI V.F., Non-Ferrous Met. Res., 12 (1984), 161.
• [21] NAKAMURA H., NGUYEN-MANH D., PETTFFOR D.G., J. Alloys Comp., 281 (1998), 81.
• [22] FU C.L., WANG X.D., YE Y.Y., HO K.M., Intermetallics, 7 (1999), 179.
• [23] NYLEN J., GARCIA F.J., MOSEL B.D., POTTGEN R., HAUSSERMANN U., Solid State Sci., 6 (2004),147.
• [24] VAKHNEY A.G., YARESKO A.N., ANTONOV V.N., NEMOSHKALENKO V.V., Int. J. Hydrogen En., 26 (2001), 453.