碳化钛颗粒形成过程中原子扩散行为研究

吕亚男; 陈栋

doi:10.7513/j.issn.1004-7638.2021.03.022

碳化钛颗粒形成过程中原子扩散行为研究

doi: 10.7513/j.issn.1004-7638.2021.03.022

吕亚男^1,,
陈栋²

1.
苏州工业职业技术学院机电工程系，江苏苏州 215104
2.
苏州大学沙钢钢铁学院，江苏苏州 215100

基金项目: 国家自然科学基金资助项目（编号U1960104）；江苏高校“青蓝工程”优秀青年骨干教师项目；苏州工业职业技术学院青年基金项目（编号2020kyjj03）

详细信息

作者简介:
吕亚男(1983—)，女，博士，主要从事钢铁冶金及金属材料模拟，E-mail：lvyn@siit.edu.cn

中图分类号: TF823
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- 被引次数: 0
出版历程
- 收稿日期: 2020-10-08
- 刊出日期: 2021-06-10

Diffusional characteristics of atoms during the formation of titanium carbides

Lv Yanan^1
,,
Chen Dong²

1.
Department of Mechanical and Electrical Engineering, Suzhou Institute of Industrial Technology, Suzhou 215104, Jiangsu,China
2.
School of Iron and Steel, Soochow University, Suzhou 215100, Jiangsu,China

摘要

摘要: 为了明晰金属碳化物沉淀在铁合金中的形成机理，解决宏观试验无法直接研究碳化物沉淀形成初期的局限性，以碳化钛为研究对象，采用分子动力学模拟方法，研究了碳化钛纳米颗粒形成过程中，碳原子和钛原子的扩散行为，考察了碳化钛颗粒形成过程中温度和碳原子浓度对原子扩散的影响规律。研究结果表明，原子的扩散行为对碳化钛颗粒形成起到关键作用。扩散过程中，扩散系数较低的钛原子对碳化钛的形成起决定作用。钛原子和碳原子的扩散能力随温度的提高而增加，但随碳原子浓度的增加而降低。
- 碳化钛 /
- 形成 /
- 扩散 /
- 分子动力学
Abstract: To clarify the formation mechanism of metal carbide precipitate in ferroalloy and solve the limitation that macro experiments cannot directly study the initial stage of carbide deposition, the diffusional characteristics of titanium and carbon atoms are studied during the formation process of nanoscale titanium carbide in ferrite via the molecular dynamics simulation. The dependences of system parameters, such as temperature and carbon concentration, on the diffusivity of titanium and carbon are investigated. The results show that the diffusion-controlled carbide formation relies on the diffusion of interstitial carbon atom and solute titanium atoms, in which the slowly diffusing substitutional component, titanium, is the dominating factor. The diffusivity of Ti and C are enhanced with the increasing temperature, but both diffusions of titanium and carbon decrease with the increasing carbon concentration.
- titanium carbide /
- formation /
- diffusivity /
- molecular dynamics

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图 1 碳原子和钛原子分布(Fe-白，Ti-黑，C-红)

(a) 0 ns；(b) 2 ns

Figure 1. Atomic distribution of Ti and C (Fe-white, Ti- black, C-red)

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图 2 1100 K时碳原子和钛原子的位移

(a) 均方位移值；(b) 扩散系数估量值

Figure 2. Diffusion coefficient of C and Ti at 1100 K

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图 3 温度对均方位移值的影响

Figure 3. Effect of temperature on the MSD

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图 4 不同温度下碳化钛颗粒中的径向分布函数

Figure 4. RDF in TiC cluster at different temperatures

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图 5 C/Ti对MSD(C)和MSD(Ti)的影响

Figure 5. MSD of titanium and carbon with the ratio of C/Ti ratio

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