Structural transitions of NaAlH4 under high pressure by first-principles calculations

被引：11

作者：

Zhu, Chunye ^{[1
]}

Liu, Yanhui ^{[1
]}

Duan, Defang ^{[2
]}

Cui, Tian ^{[2
]}

机构：

[1] Yanbian Univ, Coll Sci, Dept Phys, Yanji 133002, Peoples R China

[2] Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 08期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Phase transition; Phonon dispersion curves; Electronic structure;

D O I：

10.1016/j.physb.2011.02.007

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations have been performed on NaAlH4 using the generalized gradient approximation pseudopotential method. The predicted beta-NaAlH4 (alpha-LiAlH4-type) structure is energetically more favorable than alpha-NaAlH4 for pressures over 15.9 GPa, which is apparently correlated with the experimental transition pressure 14 GPa. This transition is identified as first-order in nature with volume contractions of 1.8%. There is no pressure-induced softening behavior from our calculated phonon dispersion curves near the phase transition pressure. Based on the Mulliken population analysis, the beta-NaAlH4 structure is expected to be the most promising candidate for hydrogen storage. (C) 2011 Published by Elsevier B.V.

引用

页码：1612 / 1614

页数：3

共 22 条

[1] Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials [J].

Bogdanovic, B ;

Schwickardi, M .

JOURNAL OF ALLOYS AND COMPOUNDS, 1997, 253 (1-2) :1-9

[2] Neutron diffraction structure determination of NaAlD4 [J].

Hauback, BC ;

Brinks, HW ;

Jensen, CM ;

Murphy, K ;

Maeland, AJ .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 358 (1-2) :142-145

[3] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[4] Structural transition of Li2BeH4 under high pressure:: A first-principles study [J].

Hu, C. H. ;

Chen, D. M. ;

Wang, Y. M. ;

Xu, D. S. ;

Yang, K. .

PHYSICAL REVIEW B, 2007, 75 (22)

[5] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[6] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[7]

Mulliken R. S., 1833, J CHEM PHYS, V1955, P23

[8]

NAKANO S, 2005, P 20 AIRAPT C HIGH P

[9]

PARLINSKI K, 1997, PHYS REV LETT, V4063, P78

[10] First-principles study of NaAlH4 and Na3AlH6 complex hydrides -: art. no. 165105 [J].

Peles, A ;

Alford, JA ;

Ma, Z ;

Yang, L ;

Chou, MY .

PHYSICAL REVIEW B, 2004, 70 (16) :1-7

← 1 2 3 →