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An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides
Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN with i...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6316261/ https://www.ncbi.nlm.nih.gov/pubmed/30558137 http://dx.doi.org/10.3390/nano8121049 |
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author | Friák, Martin Kroupa, Pavel Holec, David Šob, Mojmír |
author_facet | Friák, Martin Kroupa, Pavel Holec, David Šob, Mojmír |
author_sort | Friák, Martin |
collection | PubMed |
description | Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN with its zero-pressure elastic anisotropy characterized by the Zener anisotropy ratio [Formula: see text] = 1.046 becomes elastically isotropic at the hydrostatic pressure of 1.2 GPa. The lowest values of the Young’s modulus (so-called soft directions) change from 〈100〉 (in the zero-pressure state) to the 〈111〉 directions (for pressures above 1.2 GPa). It means that the crystallographic orientations of stiffest (also called hard) elastic response and those of the softest one are reversed when comparing the zero-pressure state with that for pressures above the critical level. Qualitatively, the same type of reversal is predicted for ScN with the zero-pressure value of the Zener anisotropy factor [Formula: see text] = 1.117 and the critical pressure of about 6.5 GPa. Our predictions are based on both second-order and third-order elastic constants determined for the zero-pressure state but the anisotropy change is then verified by explicit calculations of the second-order elastic constants for compressed states. Both materials are semiconductors in the whole range of studied pressures. Our phonon calculations further reveal that the change in the type of the elastic anisotropy has only a minor impact on the vibrational properties. Our simulations of biaxially strained states of YN demonstrate that a similar change in the elastic anisotropy can be achieved also under stress conditions appearing, for example, in coherently co-existing nanocomposites such as superlattices. Finally, after selecting ScN and PdN (both in B1 rock-salt structure) as a pair of suitable candidate materials for such a superlattice (due to the similarity of their lattice parameters), our calculations of such a coherent nanocomposite results again in a reversed elastic anisotropy (compared with the zero-pressure state of ScN). |
format | Online Article Text |
id | pubmed-6316261 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-63162612019-01-10 An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides Friák, Martin Kroupa, Pavel Holec, David Šob, Mojmír Nanomaterials (Basel) Article Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN with its zero-pressure elastic anisotropy characterized by the Zener anisotropy ratio [Formula: see text] = 1.046 becomes elastically isotropic at the hydrostatic pressure of 1.2 GPa. The lowest values of the Young’s modulus (so-called soft directions) change from 〈100〉 (in the zero-pressure state) to the 〈111〉 directions (for pressures above 1.2 GPa). It means that the crystallographic orientations of stiffest (also called hard) elastic response and those of the softest one are reversed when comparing the zero-pressure state with that for pressures above the critical level. Qualitatively, the same type of reversal is predicted for ScN with the zero-pressure value of the Zener anisotropy factor [Formula: see text] = 1.117 and the critical pressure of about 6.5 GPa. Our predictions are based on both second-order and third-order elastic constants determined for the zero-pressure state but the anisotropy change is then verified by explicit calculations of the second-order elastic constants for compressed states. Both materials are semiconductors in the whole range of studied pressures. Our phonon calculations further reveal that the change in the type of the elastic anisotropy has only a minor impact on the vibrational properties. Our simulations of biaxially strained states of YN demonstrate that a similar change in the elastic anisotropy can be achieved also under stress conditions appearing, for example, in coherently co-existing nanocomposites such as superlattices. Finally, after selecting ScN and PdN (both in B1 rock-salt structure) as a pair of suitable candidate materials for such a superlattice (due to the similarity of their lattice parameters), our calculations of such a coherent nanocomposite results again in a reversed elastic anisotropy (compared with the zero-pressure state of ScN). MDPI 2018-12-14 /pmc/articles/PMC6316261/ /pubmed/30558137 http://dx.doi.org/10.3390/nano8121049 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Friák, Martin Kroupa, Pavel Holec, David Šob, Mojmír An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title | An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title_full | An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title_fullStr | An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title_full_unstemmed | An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title_short | An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides |
title_sort | ab initio study of pressure-induced reversal of elastically stiff and soft directions in yn and scn and its effect in nanocomposites containing these nitrides |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6316261/ https://www.ncbi.nlm.nih.gov/pubmed/30558137 http://dx.doi.org/10.3390/nano8121049 |
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