TY - JOUR
T1 - Thermodynamic and ab initio investigation of the Al-H-Mg system
AU - Palumbo, M.
AU - Torres, F. J.
AU - Ares, J. R.
AU - Pisani, C.
AU - Fernandez, J. F.
AU - Baricco, M.
N1 - Funding Information:
The present study was performed in the frame of the CMA European Network of Excellence. We acknowledge financial support by the European Commission under contract n ∘ NMP3_CT 2005_500145, the Project of Regione Piemonte, Codice C72 “Innovative materials for hydrogen storage” and the “Complex Solid State Reactions for Energy Efficient Hydrogen Storage” (contract n ∘ MRTN-CT-2006-035366). Two of us (J.R.A. and J.F.F.) thank the Spanish MEC (MAT2005-06738-C02-01) for support.
PY - 2007/12
Y1 - 2007/12
N2 - A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH4)2, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH2 phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.
AB - A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH4)2, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH2 phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.
KW - First principles calculations
KW - Hydrogen storage materials
KW - Magnesium alanate Mg(AlH)
KW - Phase diagrams
KW - Thermodynamic calculations
UR - http://www.scopus.com/inward/record.url?scp=35148843260&partnerID=8YFLogxK
U2 - 10.1016/j.calphad.2007.04.005
DO - 10.1016/j.calphad.2007.04.005
M3 - Artículo
AN - SCOPUS:35148843260
SN - 0364-5916
VL - 31
SP - 457
EP - 467
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 4
ER -