Applied Physics Letters

, том 100 , издание 6 , страницы 61905

High‐pressure phases of NaAlH4 from first principles

Тип публикации: Journal Article

Дата публикации: 2012-02-06

AIP Publishing

Applied Physics Letters

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SJR: 0.896

CiteScore: 6.1

Impact factor: 3.6

ISSN: 00036951, 10773118

DOI: 10.1063/1.3682317

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Physics and Astronomy (miscellaneous)

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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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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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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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@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}

}

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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.