Initial stage carbonization of γ-Fe(100) surface in C2H2 under high temperature: A molecular dynamic simulation

Yu Sun; Ling Wang; Hao Wang; Ziqiang He; Laihao Yang; Xuefeng Chen

doi:10.3390/ma14205957

Initial stage carbonization of γ-Fe(100) surface in C₂H₂ under high temperature: A molecular dynamic simulation

Yu Sun
, Ling Wang
, Hao Wang
, Ziqiang He
, Laihao Yang
, Xuefeng Chen

School of Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

In the present work, initial stage carbonization of γ-Fe(100) surface in C₂H₂ from 1000 K to 1600 K has been investigated by a molecular dynamic (MD) simulation, based on which the atomic mechanism of initial stage carbonization was provided. The absorption of C and H atoms during the carbonization process under different temperatures was analyzed. The related distributions of C and H atoms in carbonized layer were provided. The results manifested that higher temperature enhanced the inward diffusion of C and H, meanwhile caused the desorption of H atom. Furthermore, the effect of preset polycrystal γ-Fe on the carbonization process has been discussed, indicating a promoting role to the absorption and inner diffusion of C and H atom. The results of this study may support the optimal design of high-performance steel to some extent.

Original language	English
Article number	5957
Journal	Materials
Volume	14
Issue number	20
DOIs	https://doi.org/10.3390/ma14205957
State	Published - 2 Oct 2021

Keywords

Austenite
Carbonization
Microstructure
Molecular dynamics

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10.3390/ma14205957

Cite this

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title = "Initial stage carbonization of γ-Fe(100) surface in C2H2 under high temperature: A molecular dynamic simulation",

abstract = "In the present work, initial stage carbonization of γ-Fe(100) surface in C2H2 from 1000 K to 1600 K has been investigated by a molecular dynamic (MD) simulation, based on which the atomic mechanism of initial stage carbonization was provided. The absorption of C and H atoms during the carbonization process under different temperatures was analyzed. The related distributions of C and H atoms in carbonized layer were provided. The results manifested that higher temperature enhanced the inward diffusion of C and H, meanwhile caused the desorption of H atom. Furthermore, the effect of preset polycrystal γ-Fe on the carbonization process has been discussed, indicating a promoting role to the absorption and inner diffusion of C and H atom. The results of this study may support the optimal design of high-performance steel to some extent.",

keywords = "Austenite, Carbonization, Microstructure, Molecular dynamics",

author = "Yu Sun and Ling Wang and Hao Wang and Ziqiang He and Laihao Yang and Xuefeng Chen",

note = "Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2021",

month = oct,

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doi = "10.3390/ma14205957",

language = "英语",

volume = "14",

journal = "Materials",

issn = "1996-1944",

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TY - JOUR

T1 - Initial stage carbonization of γ-Fe(100) surface in C2H2 under high temperature

T2 - A molecular dynamic simulation

AU - Sun, Yu

AU - Wang, Ling

AU - Wang, Hao

AU - He, Ziqiang

AU - Yang, Laihao

AU - Chen, Xuefeng

PY - 2021/10/2

Y1 - 2021/10/2

N2 - In the present work, initial stage carbonization of γ-Fe(100) surface in C2H2 from 1000 K to 1600 K has been investigated by a molecular dynamic (MD) simulation, based on which the atomic mechanism of initial stage carbonization was provided. The absorption of C and H atoms during the carbonization process under different temperatures was analyzed. The related distributions of C and H atoms in carbonized layer were provided. The results manifested that higher temperature enhanced the inward diffusion of C and H, meanwhile caused the desorption of H atom. Furthermore, the effect of preset polycrystal γ-Fe on the carbonization process has been discussed, indicating a promoting role to the absorption and inner diffusion of C and H atom. The results of this study may support the optimal design of high-performance steel to some extent.

AB - In the present work, initial stage carbonization of γ-Fe(100) surface in C2H2 from 1000 K to 1600 K has been investigated by a molecular dynamic (MD) simulation, based on which the atomic mechanism of initial stage carbonization was provided. The absorption of C and H atoms during the carbonization process under different temperatures was analyzed. The related distributions of C and H atoms in carbonized layer were provided. The results manifested that higher temperature enhanced the inward diffusion of C and H, meanwhile caused the desorption of H atom. Furthermore, the effect of preset polycrystal γ-Fe on the carbonization process has been discussed, indicating a promoting role to the absorption and inner diffusion of C and H atom. The results of this study may support the optimal design of high-performance steel to some extent.

KW - Austenite

KW - Carbonization

KW - Microstructure

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/85117203521

U2 - 10.3390/ma14205957

DO - 10.3390/ma14205957

M3 - 文章

AN - SCOPUS:85117203521

SN - 1996-1944

VL - 14

JO - Materials

JF - Materials

IS - 20

M1 - 5957

ER -

Initial stage carbonization of γ-Fe(100) surface in C₂H₂ under high temperature: A molecular dynamic simulation

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