TY - JOUR
T1 - Effect of pressure and temperature on structural stability of potential hydrogen storage compound Li3AlH6
AU - Kumar, Ravhi S.
AU - Ke, Xuezhi
AU - Cornelius, Andrew L.
AU - Chen, Changfeng
PY - 2008/7/30
Y1 - 2008/7/30
N2 - The crystal structure of Li3AlH6 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 Li3AlH6 is stable on increasing temperature, the results of high pressure experiments show a pressure induced phase transition from the ambient R over(3, -) phase to a high pressure cubic Ia over(3, -) phase around 10.6 GPa. The transition pressure of 10.6 GPa and the bulk modulus value B0 = 32(2) GPa for the R over(3, -) phase obtained are in good agreement with the theoretical results.
AB - The crystal structure of Li3AlH6 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 Li3AlH6 is stable on increasing temperature, the results of high pressure experiments show a pressure induced phase transition from the ambient R over(3, -) phase to a high pressure cubic Ia over(3, -) phase around 10.6 GPa. The transition pressure of 10.6 GPa and the bulk modulus value B0 = 32(2) GPa for the R over(3, -) phase obtained are in good agreement with the theoretical results.
UR - https://www.scopus.com/pages/publications/47249129358
U2 - 10.1016/j.cplett.2008.06.038
DO - 10.1016/j.cplett.2008.06.038
M3 - 文章
AN - SCOPUS:47249129358
SN - 0009-2614
VL - 460
SP - 442
EP - 446
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -