Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper

Abstract The paper presents results of a large-scale classical molecular dynamics study into the effect of ingrain defects on the grain growth rate of face centered cubic nanocrystalline material under thermal annealing. To do this, two types of virtual MD samples are used. The samples of the first...

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Autores principales:	Vladimir V. Dremov, Pavel V. Chirkov, Alexey V. Karavaev
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/8169302ff30c46929938559f44868f82
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spelling	oai:doaj.org-article:8169302ff30c46929938559f44868f822021-12-02T14:12:08ZMolecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper10.1038/s41598-020-79861-32045-2322https://doaj.org/article/8169302ff30c46929938559f44868f822021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79861-3https://doaj.org/toc/2045-2322Abstract The paper presents results of a large-scale classical molecular dynamics study into the effect of ingrain defects on the grain growth rate of face centered cubic nanocrystalline material under thermal annealing. To do this, two types of virtual MD samples are used. The samples of the first type are constructed artificially by filling Voronoi cells with atoms arranged in fcc lattice essentially with no ingrain defects. The other samples are obtained by natural crystallization from melted material and contain numerous extended ingrain defects. These samples with a high concentration of ingrain defects imitate nanocrystalline material produced by severe plastic deformation via high pressure torsion or equal channel angular extrusion. The samples of both types are subjected to long-time zero pressure isothermal annealing at $$T\approx 0.9T_m$$ T ≈ 0.9 T m ( $$T_m$$ T m is melting temperature) which leads to grain coarsening due to recrystallization. Direct molecular dynamics simulations of the annealing of different samples show that at the same conditions recrystallization goes two times faster in the samples with a high concentration of extended ingrain defects than in the defect-free samples. That is, to increase the thermal stability of nanostructured material the technologies used for forming nanocrystalline structures should be developed so as to avoid the thermomechanical treatment regimes leading to the formation of structures with high concentration of ingrain defects.Vladimir V. DremovPavel V. ChirkovAlexey V. KaravaevNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Vladimir V. Dremov Pavel V. Chirkov Alexey V. Karavaev Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
description	Abstract The paper presents results of a large-scale classical molecular dynamics study into the effect of ingrain defects on the grain growth rate of face centered cubic nanocrystalline material under thermal annealing. To do this, two types of virtual MD samples are used. The samples of the first type are constructed artificially by filling Voronoi cells with atoms arranged in fcc lattice essentially with no ingrain defects. The other samples are obtained by natural crystallization from melted material and contain numerous extended ingrain defects. These samples with a high concentration of ingrain defects imitate nanocrystalline material produced by severe plastic deformation via high pressure torsion or equal channel angular extrusion. The samples of both types are subjected to long-time zero pressure isothermal annealing at $$T\approx 0.9T_m$$ T ≈ 0.9 T m ( $$T_m$$ T m is melting temperature) which leads to grain coarsening due to recrystallization. Direct molecular dynamics simulations of the annealing of different samples show that at the same conditions recrystallization goes two times faster in the samples with a high concentration of extended ingrain defects than in the defect-free samples. That is, to increase the thermal stability of nanostructured material the technologies used for forming nanocrystalline structures should be developed so as to avoid the thermomechanical treatment regimes leading to the formation of structures with high concentration of ingrain defects.
format	article
author	Vladimir V. Dremov Pavel V. Chirkov Alexey V. Karavaev
author_facet	Vladimir V. Dremov Pavel V. Chirkov Alexey V. Karavaev
author_sort	Vladimir V. Dremov
title	Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
title_short	Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
title_full	Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
title_fullStr	Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
title_full_unstemmed	Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
title_sort	molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8169302ff30c46929938559f44868f82
work_keys_str_mv	AT vladimirvdremov moleculardynamicsstudyoftheeffectofextendedingraindefectsongraingrowthkineticsinnanocrystallinecopper AT pavelvchirkov moleculardynamicsstudyoftheeffectofextendedingraindefectsongraingrowthkineticsinnanocrystallinecopper AT alexeyvkaravaev moleculardynamicsstudyoftheeffectofextendedingraindefectsongraingrowthkineticsinnanocrystallinecopper
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Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper

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