High‐pressure phases of NaAlH4 from first principles
Artem R. Oganov
1, 2
Publication type: Journal Article
Publication date: 2012-02-06
scimago Q1
wos Q2
SJR: 0.896
CiteScore: 6.1
Impact factor: 3.6
ISSN: 00036951, 10773118
Physics and Astronomy (miscellaneous)
Abstract
High-pressure phases of NaAlH4 are predicted using the ab initio evolutionary algorithm. our first-principles calculations reveal that the low-pressure I41/a phase containing AlH4 tetrahedra transforms into the monoclinic P21/c phase at 3.8 GPa and then into the orthorhombic Ima2 phase at 20.5 GPa. The predicted two structures contain AlH6 octahedra and AlH7 decahedra, respectively. Coexistence of P21/c and Ima2 phases can explain better the measured x-ray diffraction patterns, transition pressure, and volume contraction. Our results provide a comprehensive understanding for the experimental findings.
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Total citations:
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Citations from 2024:
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GOST
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Oganov A. R. High‐pressure phases of NaAlH4 from first principles // Applied Physics Letters. 2012. Vol. 100. No. 6. p. 61905.
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Oganov A. R. High‐pressure phases of NaAlH4 from first principles // Applied Physics Letters. 2012. Vol. 100. No. 6. p. 61905.
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RIS
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TY - JOUR
DO - 10.1063/1.3682317
UR - https://doi.org/10.1063/1.3682317
TI - High‐pressure phases of NaAlH4 from first principles
T2 - Applied Physics Letters
AU - Oganov, Artem R.
PY - 2012
DA - 2012/02/06
PB - AIP Publishing
SP - 61905
IS - 6
VL - 100
SN - 0003-6951
SN - 1077-3118
ER -
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BibTex (up to 50 authors)
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@article{2012_Oganov,
author = {Artem R. Oganov},
title = {High‐pressure phases of NaAlH4 from first principles},
journal = {Applied Physics Letters},
year = {2012},
volume = {100},
publisher = {AIP Publishing},
month = {feb},
url = {https://doi.org/10.1063/1.3682317},
number = {6},
pages = {61905},
doi = {10.1063/1.3682317}
}
Cite this
MLA
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Oganov, Artem R.. “High‐pressure phases of NaAlH4 from first principles.” Applied Physics Letters, vol. 100, no. 6, Feb. 2012, p. 61905. https://doi.org/10.1063/1.3682317.
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