<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles investigation of sodium and lithium alloyed alanates</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Alloys and Compounds</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Alloy. Compd.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">crystal structure</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">First-principles calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">FORMALISM</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage materials</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN-STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">NEUTRON-DIFFRACTION</style></keyword><keyword><style  face="normal" font="default" size="100%">Phase interpolation</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword><keyword><style  face="normal" font="default" size="100%">X-RAY</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000267063300147</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1-2</style></number><volume><style face="normal" font="default" size="100%">479</style></volume><pages><style face="normal" font="default" size="100%">678-683</style></pages><isbn><style face="normal" font="default" size="100%">0925-8388</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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 (&amp;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.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000267063300147</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;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&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Ma, Z|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Ma, Z (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA, USAmazhu08@gmail.com</style></auth-address></record></records></xml>