Int. J. Simul. Multisci. Des. Optim.
Volume 5, 2014
|Number of page(s)||4|
|Published online||17 July 2014|
Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase
FEMTO-ST, MN2S, Fc-Lab, Université de Technologie de Belfort-Montbéliard, Site de Sévenans, 90010
Belfort Cedex, France
2 Institute of Industry Technology, Guangzhou & Chinese Academy of Sciences (IIT, GZ&CAS), R&D Building, Haibin Rd, Nansha District, Guangzhou, China
3 University of Technology of Belfort Montbeliard (UTBM), Dept. GMC, France
* e-mail: email@example.com
Accepted: 14 June 2014
The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.
Key words: First principles calculation / Mn-doped Mg2Ni / Ti-doped Mg2Ni / Enthalpy of formation
© O. Elkedim et al., Published by EDP Sciences, 2014
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