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Scientific Reports, volume 9, issue 1, publication number 14267

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

Publication typeJournal Article
Publication date2019-10-03
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor4.6
ISSN20452322
Multidisciplinary
Abstract

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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GOST Copy
Kvashnin A. G. et al. Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction // Scientific Reports. 2019. Vol. 9. No. 1. 14267
GOST all authors (up to 50) Copy
Kvashnin A. G., Kvashnin D. G., Oganov A. R. Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction // Scientific Reports. 2019. Vol. 9. No. 1. 14267
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TY - JOUR
DO - 10.1038/s41598-019-50548-8
UR - https://doi.org/10.1038%2Fs41598-019-50548-8
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, A. R.
PY - 2019
DA - 2019/10/03 00:00:00
PB - Springer Nature
IS - 1
VL - 9
PMID - 31582761
SN - 2045-2322
ER -
BibTex
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BibTex Copy
@article{2019_Kvashnin
author = {Alexander G. Kvashnin and Dmitry G. Kvashnin and A. R. Oganov},
title = {Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction},
journal = {Scientific Reports},
year = {2019},
volume = {9},
publisher = {Springer Nature},
month = {oct},
url = {https://doi.org/10.1038%2Fs41598-019-50548-8},
number = {1},
doi = {10.1038/s41598-019-50548-8}
}
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