Pressure-induced structural phase transition in NaBH4 -: art. no. 054125

被引:34
作者
Araújo, CM
Ahuja, R
Talyzin, AV
Sundqvist, B
机构
[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
[2] Umea Univ, Dept Phys, S-90187 Umea, Sweden
来源
PHYSICAL REVIEW B | 2005年 / 72卷 / 05期
关键词
D O I
10.1103/PhysRevB.72.054125
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a combined experimental and theoretical study of the technologically important NaBH4 compound under high pressure. Using Raman spectroscopy at room temperature, we have found that NaBH4 undergoes a structural phase transformation starting at 10.0 GPa with the pure high-pressure phase being established above 15.0 GPa. In order to compare the Raman data recorded under high pressure with the low-temperature tetragonal phase of NaBH4, we have also performed a cooling experiment. The known order-disorder transition from the fcc to the tetragonal structure was then observed. However, the new high pressure phase does not correspond to this low-temperature structure. Using first-principle calculations based on the density functional theory, we show that the high-pressure phase corresponds to the alpha-LiAlH4-type structure. We have found a good agreement between the measured and calculated transition pressures. Additionally, we present the electronic structure of both the fcc and the high-pressure phases.
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页数:5
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