Effect of pressure and temperature on structural stability of potential hydrogen storage compound Li[subscript 3]AlH[subscript 6]

Journal Article · Wed Jul 23 04:00:00 EDT 2008 · Chem. Phys. Lett.

DOI:https://doi.org/10.1016/j.cplett.2008.06.038· OSTI ID:1006722

Kumar, Ravhi S; Ke, Xuezhi; Cornelius, Andrew L; Chen, Changfeng ^[1]

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1. UNLV

The crystal structure of Li{sub 3}AlH{sub 6} was investigated at high pressures upto 27 GPa using a diamond anvil cell with synchrotron radiation in addition to high temperature X-ray diffraction. Density functional theoretical (DFT) calculations were performed simultaneously. While the structure of Li{sub 3}AlH{sub 6} is stable on increasing temperature, the results of high pressure experiments show a pressure induced phase transition from the ambient R {bar 3} phase to a high pressure cubic Ia{bar 3} phase around 10.6 GPa. The transition pressure of 10.6 GPa and the bulk modulus value B{sub 0} = 32(2) GPa for the R{bar 3} phase obtained are in good agreement with the theoretical results.

• Research Organization: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
• Sponsoring Organization: USDOE
• OSTI ID: 1006722
• Journal Information: Chem. Phys. Lett., Journal Name: Chem. Phys. Lett. Journal Issue: (4-6) ; 07, 2008 Vol. 460; ISSN CHPLBC; ISSN 0009-2614
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

08 HYDROGEN
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DIAMONDS
FUNCTIONALS
HYDROGEN STORAGE
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
STABILITY
SYNCHROTRON RADIATION
X-RAY DIFFRACTION