Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences

Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling the he...

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Main Authors: Chirkov Pavel V., Kichigin Roman M., Karavaev Alexey V., Dremov Vladimir V.
Format: Article
Language:English
Published: EDP Sciences 2021-01-01
Series:EPJ Web of Conferences
Online Access:https://www.epj-conferences.org/articles/epjconf/pdf/2021/04/epjconf_dymat2021_02011.pdf
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spelling doaj-1dcb8bcfaf68421f92a81fb6b1e0caad2021-09-21T15:17:00ZengEDP SciencesEPJ Web of Conferences2100-014X2021-01-012500201110.1051/epjconf/202125002011epjconf_dymat2021_02011Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influencesChirkov Pavel V.0Kichigin Roman M.Karavaev Alexey V.Dremov Vladimir V.1Federal State Unitary Enterprise “Russian Federal Nuclear Center – Zababakhin All-Russia Research Institute of Technical Physics”Federal State Unitary Enterprise “Russian Federal Nuclear Center – Zababakhin All-Russia Research Institute of Technical Physics”Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling the heating-cooling regimes we prepared two different kinds of samples with coarse and fine grain structures. The metastable bcc samples were relaxed at temperatures noticeably lower than the equilibrium β-α transition temperature. During the following cooling of the samples down to room temperature, transitions to the α phase start. With the prepared metastable bcc samples of two kinds we perform the CMD study of the β→α transition under plain shock wave loading and imposed shear deformations. From the CMD simulations we obtain information about the transformation barriers, mechanisms, and kinetics. Results of CMD simulations suggest that grain boundaries hamper the hcp phase growth.https://www.epj-conferences.org/articles/epjconf/pdf/2021/04/epjconf_dymat2021_02011.pdf
collection DOAJ
language English
format Article
sources DOAJ
author Chirkov Pavel V.
Kichigin Roman M.
Karavaev Alexey V.
Dremov Vladimir V.
spellingShingle Chirkov Pavel V.
Kichigin Roman M.
Karavaev Alexey V.
Dremov Vladimir V.
Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
EPJ Web of Conferences
author_facet Chirkov Pavel V.
Kichigin Roman M.
Karavaev Alexey V.
Dremov Vladimir V.
author_sort Chirkov Pavel V.
title Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
title_short Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
title_full Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
title_fullStr Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
title_full_unstemmed Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
title_sort direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2021-01-01
description Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling the heating-cooling regimes we prepared two different kinds of samples with coarse and fine grain structures. The metastable bcc samples were relaxed at temperatures noticeably lower than the equilibrium β-α transition temperature. During the following cooling of the samples down to room temperature, transitions to the α phase start. With the prepared metastable bcc samples of two kinds we perform the CMD study of the β→α transition under plain shock wave loading and imposed shear deformations. From the CMD simulations we obtain information about the transformation barriers, mechanisms, and kinetics. Results of CMD simulations suggest that grain boundaries hamper the hcp phase growth.
url https://www.epj-conferences.org/articles/epjconf/pdf/2021/04/epjconf_dymat2021_02011.pdf
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