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Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Тип документаJournal Article
Дата публикации2019-10-03
Название журналаScientific Reports
ИздательSpringer Nature
Квартиль по SCImagoQ1
Квартиль по Web of ScienceQ2
Импакт-фактор 20215.00
ISSN20452322
Multidisciplinary
Краткое описание

We have predicted stable reconstructions of the (100) and (111) surfaces of NaCl using the global optimization algorithm USPEX. Several new reconstructions, together with the previously reported ones, are found. For the cleaved bare (100) surface, pure Na and pure Cl are the only stable surface phases. Our study of the (111) surface shows that a newly predicted Na3Cl-(1 × 1) reconstruction is thermodynamically stable in a wide range of chlorine chemical potentials. It has a sawtooth-like profile where each facet reproduces the (100) surface of rock-salt NaCl, hinting on the preferred growth of the (100) surface. We used Bader charge analysis to explain the preferable formation of this sawtooth-like Na3Cl-(1 × 1) reconstruction of the (111) surface of NaCl. We find that at a very high chemical potential of Na, the polar (and normally absent) (111) surface becomes part of the equilibrium crystal morphology. At both very high and very low chemical potentials of Cl, we predict a large decrease of surface energy and fracture toughness (the Rehbinder effect).

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1. Kvashnin A.G., Kvashnin D.G., Oganov A.R. Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction // Scientific Reports. 2019. Т. 9. № 1.
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TY - JOUR

DO - 10.1038/s41598-019-50548-8

UR - http://dx.doi.org/10.1038/s41598-019-50548-8

TI - Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

T2 - Scientific Reports

AU - Kvashnin, Alexander G.

AU - Kvashnin, Dmitry G.

AU - Oganov, Artem R.

PY - 2019

DA - 2019/10/03

PB - Springer Science and Business Media LLC

IS - 1

VL - 9

SN - 2045-2322

ER -

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@article{Kvashnin_2019,

doi = {10.1038/s41598-019-50548-8},

url = {https://doi.org/10.1038%2Fs41598-019-50548-8},

year = 2019,

month = {oct},

publisher = {Springer Science and Business Media {LLC}},

volume = {9},

number = {1},

author = {Alexander G. Kvashnin and Dmitry G. Kvashnin and Artem R. Oganov},

title = {Novel Unexpected Reconstructions of (100) and (111) Surfaces of {NaCl}: Theoretical Prediction},

journal = {Scientific Reports}

}

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Kvashnin, Alexander G., Dmitry G. Kvashnin, and Artem R. Oganov. “Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction.” Scientific Reports 9.1 (2019): n. pag. Crossref. Web.