@article {1432,
	title = {First-principles investigation of sodium and lithium alloyed alanates},
	journal = {Journal of Alloys and Compounds},
	volume = {479},
	number = {1-2},
	year = {2009},
	note = {<p>ISI Document Delivery No.: 458XRTimes Cited: 1Cited Reference Count: 23Cited References:      Graetz J, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.184115     Brinks HW, 2005, J ALLOY COMPD, V392, P27, DOI 10.1016/j.jallcom.2004.09.006     Fossdal A, 2005, J ALLOY COMPD, V387, P47, DOI 10.1016/j.jallcom.2004.06.050     Peles A, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.165105     Lovvik OM, 2004, EUROPHYS LETT, V67, P607, DOI 10.1209/epl/i2004-10105-x     de Dompablo MEAY, 2004, J ALLOY COMPD, V364, P6     Vajeeston P, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.212101     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Brinks HW, 2003, J ALLOY COMPD, V354, P143, DOI 10.1016/S0925-8388(02)01348-8     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Hauback BC, 2002, J ALLOY COMPD, V346, P184, DOI 10.1016/S0925-8388(02)00517-0     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Ronnebro E, 2000, J ALLOY COMPD, V299, P101, DOI 10.1016/S0925-8388(99)00665-9     Zaluski L, 1999, J ALLOY COMPD, V290, P71, DOI 10.1016/S0925-8388(99)00211-X     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1991, PHYS REV LETT, V66, P508, DOI 10.1103/PhysRevLett.66.508     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     HOHENBERG P, 1965, PHYS REV A, V140, P1133     SANDROCK G, 17 IEAMa, Zhu Chou, M. Y.US Department of Energy (DOE)[DE-FG02-05ER46229]This work is supported by the US Department of Energy (DOE) under Grant No. DE-FG02-05ER46229. Calculational resources at the National Energy Research Scientific Computing Center (NERSC) are acknowledged.ELSEVIER SCIENCE SALAUSANNE</p>
},
	month = {Jun},
	pages = {678-683},
	type = {Article},
	abstract = {<p>We present a first-principles investigation to study the possible alloy phases of sodium and lithium alanates. Structural and energetics properties of alloy systems Na(1-x)Li(x)AlH(4) and Na(3(1-x))Li(3x)AlH(6) are studied via phase interpolation. Alloy system Na(1-x)Li(x)AlH(4) is found to have a small mixing energy (\&lt;5 kj/mol). The equilibrium structure undergoes a transition from a tetragonal structure to a monoclinic structure between x = 0.25 and 0.5. Within each structure the cell volume decreases with increasing x, which can be explained by Li having a smaller ion size than Na. Alloy system Na(3(1-x))Li(3x)AlH(6) is also studied, and one intermediate composition Na(2)LiAlH(6) is found to be stable in agreement with experimental findings. (C) 2009 Elsevier B.V. All rights reserved.</p>
},
	keywords = {crystal structure, crystal-structure, First-principles calculation, FORMALISM, HYDRIDES, Hydrogen storage materials, HYDROGEN-STORAGE MATERIALS, METALS, NEUTRON-DIFFRACTION, Phase interpolation, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, X-RAY},
	isbn = {0925-8388},
	url = {<Go to ISI>://WOS:000267063300147},
	author = {Ma, Z. and Chou, M. Y.}
}
