Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method
A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si<sub>3</sub>N<sub>4</sub>...
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doaj-da3ba6a11889420a90de27f762715c092021-08-26T13:39:18ZengMDPI AGCrystals2073-43522021-07-011189189110.3390/cryst11080891Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE MethodTamara Škundrić0Dejan Zagorac1Johann Christian Schön2Milan Pejić3Branko Matović4Materials Science Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, National Institute of the Republic of Serbia, 11351 Belgrade, SerbiaMaterials Science Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, National Institute of the Republic of Serbia, 11351 Belgrade, SerbiaMax Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, GermanyMaterials Science Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, National Institute of the Republic of Serbia, 11351 Belgrade, SerbiaMaterials Science Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, National Institute of the Republic of Serbia, 11351 Belgrade, SerbiaA number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si<sub>3</sub>N<sub>4</sub> amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr<sub>2</sub>SiN<sub>4</sub>. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr<sub>2</sub>SiN<sub>4</sub>. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si<sub>3</sub>N<sub>4</sub> system, where some novel monoclinic phases have been predicted in the past.https://www.mdpi.com/2073-4352/11/8/891Cr-Si-N compoundsstructure predictionglobal optimizationcomputational studies |
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DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Tamara Škundrić Dejan Zagorac Johann Christian Schön Milan Pejić Branko Matović |
spellingShingle |
Tamara Škundrić Dejan Zagorac Johann Christian Schön Milan Pejić Branko Matović Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method Crystals Cr-Si-N compounds structure prediction global optimization computational studies |
author_facet |
Tamara Škundrić Dejan Zagorac Johann Christian Schön Milan Pejić Branko Matović |
author_sort |
Tamara Škundrić |
title |
Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method |
title_short |
Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method |
title_full |
Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method |
title_fullStr |
Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method |
title_full_unstemmed |
Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method |
title_sort |
crystal structure prediction of the novel cr<sub>2</sub>sin<sub>4</sub> compound via global optimization, data mining, and the pcae method |
publisher |
MDPI AG |
series |
Crystals |
issn |
2073-4352 |
publishDate |
2021-07-01 |
description |
A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si<sub>3</sub>N<sub>4</sub> amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr<sub>2</sub>SiN<sub>4</sub>. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr<sub>2</sub>SiN<sub>4</sub>. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si<sub>3</sub>N<sub>4</sub> system, where some novel monoclinic phases have been predicted in the past. |
topic |
Cr-Si-N compounds structure prediction global optimization computational studies |
url |
https://www.mdpi.com/2073-4352/11/8/891 |
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