高温下CH中γ-Fe(100)表面的初始阶段碳化：分子动力学模拟

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

作者信息

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

机构信息

School of Mechanical Engineering, Xi'an Jiaotong University, Xi'an 710049, China.

State Key Laboratory for Manufacturing Systems Engineering, Xi'an Jiaotong University, Xi'an 710049, China.

出版信息

Materials (Basel). 2021 Oct 11;14(20):5957. doi: 10.3390/ma14205957.

DOI:10.3390/ma14205957

PMID:34683548

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8541596/

Abstract

In the present work, initial stage carbonization of γ-Fe(100) surface in CH 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.

摘要

在本工作中，通过分子动力学（MD）模拟研究了γ-Fe(100)表面在1000 K至1600 K的CH环境中的初始阶段碳化过程，并据此给出了初始阶段碳化的原子机制。分析了不同温度下碳化过程中C和H原子的吸附情况，给出了碳化层中C和H原子的相关分布。结果表明，较高温度增强了C和H的向内扩散，同时导致H原子解吸。此外，还讨论了预设多晶γ-Fe对碳化过程的影响，表明其对C和H原子的吸附及向内扩散有促进作用。本研究结果在一定程度上可为高性能钢的优化设计提供支持。