Thermodynamic properties of LiX(X=H, D, T) system investigated by density-functional theory

lei jiehong; xing pifeng; tang yongjian; zhang yunjuan

Volume 22 Issue 10

Sep. 2010

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Article Navigation > High Power Laser and Particle Beams > 2010 > 22(10): 0-

xia liansheng, chen debiao, zhang huang, et al. Research on compact solid-state high voltage pulse forming line[J]. High Power Laser and Particle Beams, 2009, 21.

Citation:

lei jiehong, xing pifeng, tang yongjian, et al. Thermodynamic properties of LiX(X=H, D, T) system investigated by density-functional theory[J]. High Power Laser and Particle Beams, 2010, 22.

xia liansheng, chen debiao, zhang huang, et al. Research on compact solid-state high voltage pulse forming line[J]. High Power Laser and Particle Beams, 2009, 21.

Citation:

lei jiehong, xing pifeng, tang yongjian, et al. Thermodynamic properties of LiX(X=H, D, T) system investigated by density-functional theory[J]. High Power Laser and Particle Beams, 2010, 22.

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Thermodynamic properties of LiX(X=H, D, T) system investigated by density-functional theory

1.
College of Physics and Electronic Information,China West Normal University,Nanchong 637002,China;
2.
Research Center of Laser Fusion,CAEP,P.O.Box 919-987,Mianyang 621900,China;
3.
Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China

Publish Date: 2010-09-03

Abstract

Abstract

Some thermodynamic functions, mechanics and spectroscopic properties for LiX(X=H,D,T) were calculated with ab initio method. The vibration energy and vibration entropy for solid Li were calculated based on the quasi-harmonic Debye’s theory. The changes of thermodynamic functions were calculated and discussed, which are the enthalpy, reaction entropy, Gibbs free energy and equilibrium pressures of hydrogen gases for Li absorbing hydrogen isotopes processes. Results show that all the calculations are feasible. In the reaction of Li absorbing hydrogen gases, the enthalpy and reaction entropy are negative and their absolute values increase with the elevation of temperature, while Gibbs free energy increases toward the positive values. At the same temperature and pressure, the substitutions of
- density function,
- quasi-harmonic debye model,
- thermodynamic functions,
- lih,
- lid,
- lit

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