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Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles

Samples of Fe–Al–C alloys of varying composition were synthesized under high pressures and temperatures. From X-ray analysis data, only K-phase with usual for it average parameter of elemental lattice cell, a = 0.376 nm, carbide Fe(3)C and cubic diamond reflexes were present before and after cooling...

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Autores principales: Dzevin, Ievgenij M., Mekhed, Alexander A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5342993/
https://www.ncbi.nlm.nih.gov/pubmed/28279027
http://dx.doi.org/10.1186/s11671-017-1869-3
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author Dzevin, Ievgenij M.
Mekhed, Alexander A.
author_facet Dzevin, Ievgenij M.
Mekhed, Alexander A.
author_sort Dzevin, Ievgenij M.
collection PubMed
description Samples of Fe–Al–C alloys of varying composition were synthesized under high pressures and temperatures. From X-ray analysis data, only K-phase with usual for it average parameter of elemental lattice cell, a = 0.376 nm, carbide Fe(3)C and cubic diamond reflexes were present before and after cooling to the temperature of liquid nitrogen. Calculations were made of the parameters of unit cells, the enthalpy of formation of the Fe(3)AlC, Fe(3.125)Al(0.825)C(0.5), Fe(3.5)Al(0.5)C(0.5), Fe(3.5)Al(0.5)C, Fe(3)Al(0.66)C(0.66), and Fe(3)AlC(0.66) unit cells and crystallographic planes were identified on which epitaxial growth of the diamond phase was possible, using density functional theory as implemented in the WIEN2k package. The possibility of epitaxial growth of diamond crystals on Fe(3)AlC(0.66) (K-phase) nanoparticles was, therefore, demonstrated. The [200] plane was established to be the most suitable plane for diamond growth, having four carbon atoms arranged in a square and a central vacancy which can be occupied by carbon during thermal-and-pressure treatment. Distances between carbon atoms in the [200] plane differ by only 5% from distances between the carbon atoms of a diamond. The electronic structure and energetic parameters of the substrate were also investigated. It was shown that the substrate with at least four intermediate layers of K-phase exhibits signs of stability such as negative enthalpy of formation and the Fermi level falling to minimum densities of states.
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spelling pubmed-53429932017-03-21 Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles Dzevin, Ievgenij M. Mekhed, Alexander A. Nanoscale Res Lett Nano Express Samples of Fe–Al–C alloys of varying composition were synthesized under high pressures and temperatures. From X-ray analysis data, only K-phase with usual for it average parameter of elemental lattice cell, a = 0.376 nm, carbide Fe(3)C and cubic diamond reflexes were present before and after cooling to the temperature of liquid nitrogen. Calculations were made of the parameters of unit cells, the enthalpy of formation of the Fe(3)AlC, Fe(3.125)Al(0.825)C(0.5), Fe(3.5)Al(0.5)C(0.5), Fe(3.5)Al(0.5)C, Fe(3)Al(0.66)C(0.66), and Fe(3)AlC(0.66) unit cells and crystallographic planes were identified on which epitaxial growth of the diamond phase was possible, using density functional theory as implemented in the WIEN2k package. The possibility of epitaxial growth of diamond crystals on Fe(3)AlC(0.66) (K-phase) nanoparticles was, therefore, demonstrated. The [200] plane was established to be the most suitable plane for diamond growth, having four carbon atoms arranged in a square and a central vacancy which can be occupied by carbon during thermal-and-pressure treatment. Distances between carbon atoms in the [200] plane differ by only 5% from distances between the carbon atoms of a diamond. The electronic structure and energetic parameters of the substrate were also investigated. It was shown that the substrate with at least four intermediate layers of K-phase exhibits signs of stability such as negative enthalpy of formation and the Fermi level falling to minimum densities of states. Springer US 2017-03-09 /pmc/articles/PMC5342993/ /pubmed/28279027 http://dx.doi.org/10.1186/s11671-017-1869-3 Text en © The Author(s). 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
spellingShingle Nano Express
Dzevin, Ievgenij M.
Mekhed, Alexander A.
Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title_full Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title_fullStr Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title_full_unstemmed Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title_short Substantiation of Epitaxial Growth of Diamond Crystals on the Surface of Carbide Fe(3)AlC(0.66) Phase Nanoparticles
title_sort substantiation of epitaxial growth of diamond crystals on the surface of carbide fe(3)alc(0.66) phase nanoparticles
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5342993/
https://www.ncbi.nlm.nih.gov/pubmed/28279027
http://dx.doi.org/10.1186/s11671-017-1869-3
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