@article {1427,
	title = {Low-energy ordered structures of Li(2)Mg(NH)(2)},
	journal = {Journal of Applied Physics},
	volume = {104},
	number = {8},
	year = {2008},
	note = {<p>ISI Document Delivery No.: 367SGTimes Cited: 2Cited Reference Count: 36Cited References:      Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008     Wang Y, 2007, PHYS REV B, V76     Yang J, 2007, J ALLOY COMPD, V430, P334, DOI 10.1016/j.jallcom.2006.05.039     Sorby MH, 2007, J ALLOY COMPD, V428, P297, DOI 10.1016/j.jallcom.2006.03.037     Balogh MP, 2006, J ALLOY COMPD, V420, P326, DOI 10.1016/j.jallcom.2005.11.018     Leng H, 2006, J PHYS CHEM B, V110, P12964, DOI 10.1021/jp061120h     Xiong ZT, 2006, J ALLOY COMPD, V417, P190, DOI 10.1016/j.jallcom.2005.07.072     Magyari-Kope B, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.220101     Alapati SV, 2006, J PHYS CHEM B, V110, P8769, DOI 10.1021/jp060482m     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Luo W, 2005, J ALLOY COMPD, V404, P392, DOI 10.1016/j.jallcom.2005.01.131     Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120     Ichikawa T, 2005, J ALLOY COMPD, V400, P245, DOI 10.1016/j.jallcom.2005.03.068     Xiong ZT, 2005, J ALLOY COMPD, V398, P235, DOI 10.1016/j.jallcom.2005.02.010     Xiong ZT, 2005, J ALLOY COMPD, V395, P209, DOI 10.1016/j.jallcom.2004.10.062     Pinkerton FE, 2005, J PHYS CHEM B, V109, P6, DOI 10.1021/jp0455475     Nakamori Y, 2005, APPL PHYS A-MATER, V80, P1, DOI 10.1007/s00339-004-3002-6     Nakamori Y, 2004, J POWER SOURCES, V138, P309, DOI 10.1016/j.jpowsour.2004.06.026     Luo WF, 2004, J ALLOY COMPD, V381, P284, DOI 10.1016/j.jallcom.2004.03.119     Nakamori Y, 2004, J ALLOY COMPD, V377, pL1, DOI 10.1016/j.jallcom.2004.01.038     Xiong ZT, 2004, ADV MATER, V16, P1522, DOI 10.1002/adma.200400571     Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j     Nakamori Y, 2004, J ALLOY COMPD, V370, P271, DOI 10.1016/j.jallcom.2003.08.089     Nakamori Y, 2004, MAT SCI ENG B-SOLID, V108, P48, DOI 10.1016/j.mseb.2003.10.044     Ichikawa T, 2004, J ALLOY COMPD, V365, P271, DOI 10.1016/S0925-8388(03)00637-6     Chen P, 2003, J PHYS CHEM B, V107, P10967, DOI 10.1021/jp034149j     Xiong ZT, 2003, J MATER CHEM, V13, P1676, DOI 10.1039/b211563h     Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210     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     BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     SHANNON RD, 1976, THEOR GEN CRYSTALLOG, V32, P751     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Ma, Zhu Chou, M. Y.US Department of Energy[DE-FG02-05ER46229]We are grateful to Job Rijssenbeek for the stimulation discussions. Discussions with Dr. Yan Wang are also acknowledged. This work is supported by the US Department of Energy (DOE) under Grant No. DE-FG02-05ER46229. Computational resources at the National Energy Research Scientific Computing Center (NERSC) are acknowledged.AMER INST PHYSICSMELVILLE</p>
},
	month = {Oct},
	pages = {6},
	type = {Article},
	abstract = {<p>The Li-Mg-N-H system has been identified as a promising hydrogen storage material due to its moderate operation conditions as well as the high capacity and reversibility. Recently Rijssenbeek et al. [J. Alloys Compd. 454, 233 (2008)] reported that Li(2)Mg(NH)(2) has disordered cation and vacancy arrangements at room temperature and above. We present our first-principles calculations to investigate a series of ordered low-energy configurations for this compound. Specific local orderings are found in the cation-vacancy arrangement, shedding light on the experimental disordered structure models. A possible ordered phase at low temperature is proposed based on these local orderings. Reaction energetics and phase stability are further discussed. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.3003067]</p>
},
	keywords = {ABSORPTION, COMPLEX, crystal-structure, DESORPTION, HYDRIDE, HYDROGEN STORAGE-SYSTEM, MIXTURES, N-H SYSTEM, NITRIDE, WAVE BASIS-SET},
	isbn = {0021-8979},
	url = {<Go to ISI>://WOS:000260572100036},
	author = {Ma, Z. and Chou, M. Y.}
}
