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Citation: LEI Qiang-Hua, XIONG Yi-Fu, . Thermodynamic Hydrogen Isotopic Effect of Mg₂NiQ₆ (Q=H, D, T)[J]. Acta Physico-Chimica Sinica, ;2009, 25(05): 941-946. doi: 10.3866/PKU.WHXB20090530 shu

Thermodynamic Hydrogen Isotopic Effect of Mg₂NiQ₆ (Q=H, D, T)

1.
National Key Laboratory for Surface Physics&Chemistry, Mianyang 621907, Sichuan Province, P. R. China

Corresponding author: ,
Received Date: 9 December 2008
Available Online: 26 March 2009

To study the thermodynamic hydrogen isotopic effect in Mg2NiQ4 (Q=H, D, T), a calculation based on first-principles and pseudo-potential plain waves combined with density function theory to determine the phonon dispersion properties of Mg2NiQ6 (Q=H, D, T) was undertaken. Thermodynamic functions were thus obtained. The hydrogen isotope effect was investigated using thermodynamic methods during the process of hydrogen isotope absorption by Mg2Ni wherein it was converted into Mg2NiQ6. Gibbs free energies of hydrogen isotopes that were reported in literature were employed for this calculation. Results show that the hydrogen isotopic effect originates from differences in opposite atomic vibration frequencies. As the temperature increases, the isotopic effect of the Mg2NiQ6 with a CaF2 structure changes froma negative isotopic effect to a positive isotopic effect.
- Mg2Ni alloy,
- Hydrogen,
- Isotopic effect,
- Simulation
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沈阳化工大学材料科学与工程学院沈阳 110142

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Thermodynamic Hydrogen Isotopic Effect of Mg2NiQ6 (Q=H, D, T)

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Thermodynamic Hydrogen Isotopic Effect of Mg₂NiQ₆ (Q=H, D, T)