Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model

Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model

One of the effective ways to study various properties of metallic crystals on atomistic level is molecular dynamics simulation. Even simple Morse or Lennard-Jones interatomic potentials can be used to achieve a qualitative agreement with the experiment. For example, molecular dynamics can be used to...

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Main Authors: Dmitriev, S. V., Kashchenko, M. P., Baimova, J. A., Babicheva, Rita I., Gunderov, D. V., Pushin, V. G.
Format: Article
Language:English
Published: 2019
Subjects:
Martensitic Transformation
DRNTU::Engineering::Mechanical engineering
Martensite
Online Access:https://hdl.handle.net/10356/90084
http://hdl.handle.net/10220/49421
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-900842023-03-04T17:17:27Z Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model Dmitriev, S. V. Kashchenko, M. P. Baimova, J. A. Babicheva, Rita I. Gunderov, D. V. Pushin, V. G. Martensitic Transformation DRNTU::Engineering::Mechanical engineering Martensite One of the effective ways to study various properties of metallic crystals on atomistic level is molecular dynamics simulation. Even simple Morse or Lennard-Jones interatomic potentials can be used to achieve a qualitative agreement with the experiment. For example, molecular dynamics can be used to study the peculiarities of martensitic transformations - thermodynamics, kinetics, structure, morphology, etc. In this paper, the effect of dislocations on the direct and reverse martensitic transformation is studied by molecular dynamics simulation in a two-dimensional model of the ordered alloy with the AB stoichiometry. The three dimensional analog to this structure is B2 superstructure based on bcc lattice, which is characteristic for intermetallic NiTi alloy. It is found, that the dislocations can be considered as the nucleation centers for martensite phase, increasing the temperature of the direct martensitic transformation in comparison with the homogeneous martensitic transformation. The martensite domains found in the structure after transformation and the reverse martensitic transformation takes place in the presence of the domain boundaries, meaning that the austenite nucleates heterogeneously. At the reverse transformation, splitting of perfect dislocations into partials dislocations took place. Thus, it was established in the present study that, on the one hand, dislocations affect the direct martensitic transformation as the nucleation centers, and from the other hand, reverse martensitic transformation changes the dislocation structure of the modeled alloy. Published version 2019-07-18T03:35:47Z 2019-12-06T17:40:19Z 2019-07-18T03:35:47Z 2019-12-06T17:40:19Z 2017 Journal Article Dmitriev, S. V., Kashchenko, M. P., Baimova, J. A., Babicheva, R. I., Gunderov, D. V., & Pushin, V. G. (2017). Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model. Letters on Materials, 7(4), 442-446. doi:10.22226/2410-3535-2017-4-442-446 2218-5046 https://hdl.handle.net/10356/90084 http://hdl.handle.net/10220/49421 10.22226/2410-3535-2017-4-442-446 en Letters on Materials © 2018 Institute for Metals Superplasticity Problems of Russian Academy of Sciences. This is an open-access article distributed under the terms of the Creative Commons Attribution License. 5 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Martensitic Transformation
DRNTU::Engineering::Mechanical engineering
Martensite
spellingShingle Martensitic Transformation
DRNTU::Engineering::Mechanical engineering
Martensite
Dmitriev, S. V.
Kashchenko, M. P.
Baimova, J. A.
Babicheva, Rita I.
Gunderov, D. V.
Pushin, V. G.
Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
description One of the effective ways to study various properties of metallic crystals on atomistic level is molecular dynamics simulation. Even simple Morse or Lennard-Jones interatomic potentials can be used to achieve a qualitative agreement with the experiment. For example, molecular dynamics can be used to study the peculiarities of martensitic transformations - thermodynamics, kinetics, structure, morphology, etc. In this paper, the effect of dislocations on the direct and reverse martensitic transformation is studied by molecular dynamics simulation in a two-dimensional model of the ordered alloy with the AB stoichiometry. The three dimensional analog to this structure is B2 superstructure based on bcc lattice, which is characteristic for intermetallic NiTi alloy. It is found, that the dislocations can be considered as the nucleation centers for martensite phase, increasing the temperature of the direct martensitic transformation in comparison with the homogeneous martensitic transformation. The martensite domains found in the structure after transformation and the reverse martensitic transformation takes place in the presence of the domain boundaries, meaning that the austenite nucleates heterogeneously. At the reverse transformation, splitting of perfect dislocations into partials dislocations took place. Thus, it was established in the present study that, on the one hand, dislocations affect the direct martensitic transformation as the nucleation centers, and from the other hand, reverse martensitic transformation changes the dislocation structure of the modeled alloy.
format Article
author Dmitriev, S. V.
Kashchenko, M. P.
Baimova, J. A.
Babicheva, Rita I.
Gunderov, D. V.
Pushin, V. G.
author_facet Dmitriev, S. V.
Kashchenko, M. P.
Baimova, J. A.
Babicheva, Rita I.
Gunderov, D. V.
Pushin, V. G.
author_sort Dmitriev, S. V.
title Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
title_short Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
title_full Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
title_fullStr Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
title_full_unstemmed Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
title_sort molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model
publishDate 2019
url https://hdl.handle.net/10356/90084
http://hdl.handle.net/10220/49421
_version_ 1759855640567611392

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