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10.3390/ma14205957
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Article

Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation

by
Yu Sun
1,2,
Ling Wang
1,2,
Hao Wang
1,2,
Ziqiang He
3,
Laihao Yang
1,2,* and
Xuefeng Chen
1,2
1
School of Mechanical Engineering, Xi’an Jiaotong University, Xi’an 710049, China
2
State Key Laboratory for Manufacturing Systems Engineering, Xi’an Jiaotong University, Xi’an 710049, China
3
AECC Beijing Institute of Aeronautical Materials, Beijing 100095, China
*
Author to whom correspondence should be addressed.
Materials 2021, 14(20), 5957; https://doi.org/10.3390/ma14205957
Submission received: 28 August 2021 / Revised: 30 September 2021 / Accepted: 6 October 2021 / Published: 11 October 2021
(This article belongs to the Special Issue Modelling of Fracture and Microstructure of Steels)
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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; molecular dynamics; microstructure austenite; carbonization; molecular dynamics; microstructure

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MDPI and ACS Style

Sun, Y.; Wang, L.; Wang, H.; He, Z.; Yang, L.; Chen, X. Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation. Materials 2021, 14, 5957. https://doi.org/10.3390/ma14205957

AMA Style

Sun Y, Wang L, Wang H, He Z, Yang L, Chen X. Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation. Materials. 2021; 14(20):5957. https://doi.org/10.3390/ma14205957

Chicago/Turabian Style

Sun, Yu, Ling Wang, Hao Wang, Ziqiang He, Laihao Yang, and Xuefeng Chen. 2021. "Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation" Materials 14, no. 20: 5957. https://doi.org/10.3390/ma14205957

APA Style

Sun, Y., Wang, L., Wang, H., He, Z., Yang, L., & Chen, X. (2021). Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation. Materials, 14(20), 5957. https://doi.org/10.3390/ma14205957

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