Crystal Structure and Stability of LiAlH<sub>4</sub> from First Principles

ZHANG Yilong; CUI Man'ai; LIU Yanhui

doi:10.11858/gywlxb.20170561

Volume 32 Issue 2

Jan 2018

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Chinese Journal of High Pressure Physics > 2018 > 32(2): 021103.

JI Guangfu. Some Viewpoints on the Simulation Research of Energetic Materials under Extreme Conditions[J]. Chinese Journal of High Pressure Physics, 2025, 39(1): 010102. doi: 10.11858/gywlxb.20240911

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ZHANG Yilong, CUI Man'ai, LIU Yanhui. Crystal Structure and Stability of LiAlH₄ from First Principles[J]. Chinese Journal of High Pressure Physics, 2018, 32(2): 021103. doi: 10.11858/gywlxb.20170561

JI Guangfu. Some Viewpoints on the Simulation Research of Energetic Materials under Extreme Conditions[J]. Chinese Journal of High Pressure Physics, 2025, 39(1): 010102. doi: 10.11858/gywlxb.20240911

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Crystal Structure and Stability of LiAlH₄ from First Principles

doi: 10.11858/gywlxb.20170561

ZHANG Yilong,
CUI Man'ai^{*
,
,},
LIU Yanhui^{*
,
,}

Department of Physics, College of Science, Yanbian University, Yanji 133002, China

Funds:

National Natural Science Foundation of China 11764043

More Information

Author Bio:
ZHANG Yilong(1998—), male, undergraduate, major in computational physics under high pressure.E-mail:122696148@qq.com
Corresponding author: CUI Man'ai(1979—), female, master, lecturer, major in computational physics under high pressure.E-mail:macui@ybu.edu.cn; LIU Yanhui(1971—), female, Ph.D, professor, major in computational physics under high pressure.E-mail:yhliu@ybu.edu.cn
Received Date: 05 Apr 2017
Rev Recd Date: 30 Apr 2017

Abstract

Abstract

The structural stability of LiAlH₄, a promising hydrogen storage material, under high pressure was researched using the ab initio pseudopotential plane wave method.It is found that the phase transition occurs at 1.6 GPa from the α-LiAlH₄ phase to the β-LiAlH₄ (space group I2/b) phase.This phase transition is identified as first-order in nature with volume contractions of 18%.Moreover, the analysis of the phonon dispersion curves suggests that phase transition is related to the phonon softening.Mulliken population analyses indicated that the ambient phase (α-LiAlH₄) is expected to be the most promising candidate for hydrogen storage.
- crystal structure,
- hydrogen storage materials,
- density functional theory,
- pressure-induced structural transition,
- electronic structure

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References(22)

References

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Crystal Structure and Stability of LiAlH₄ from First Principles

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Crystal Structure and Stability of LiAlH₄ from First Principles