Cu-Fe合金时效过程分子动力学模拟  

Molecular dynamics simulation of the aging process in Cu-Fe alloys

作　　者：赖智博 王旭锋 李运刚 高绪峰 LAI Zhibo;WANG Xufeng;LI Yungang;GAO Xufeng(College of Metallurgy and Energy,North China University of Science and Technology,Tangshan 063210,Hebei,China)

机构地区：[1]华北理工大学冶金与能源学院,河北唐山063210

出　　处：《有色金属科学与工程》2025年第2期171-178,共8页Nonferrous Metals Science and Engineering

基　　金：国家自然科学基金资助项目(51974125)。

摘　　要：利用分子动力学模拟的方法从原子层面揭示了材料演化过程的细节,架起了沟通微观与宏观世界的桥梁,可以指导高性能材料的开发研究。采用分子动力学方法研究了Cu-Fe合金的时效过程。采用嵌入原子势(EAM)模拟了不同Fe原子百分比含量Cu-Fe合金在不同温度下的时效扩散行为,结合扩散系数、扩散激活能、结合能等探讨温度及Fe原子含量对时效过程的影响。结果表明:Cu-Fe合金时效温度的升高会促进合金中Fe原子的扩散,而Cu-Fe合金中Fe原子含量的增加反而会抑制Fe原子的扩散行为。同时,Cu-Fe合金时效过程中Fe原子会慢慢聚集形成小团簇,部分小团簇最终会合并形成大团簇。The molecular dynamics simulation method reveals the details of material evolution at the atomic level,bridging the micro and macro worlds,and can guide the development and research of high-performance materials.This article used molecular dynamics methods to study the aging process of Cu-Fe alloys.The aging diffusion behavior of Cu-Fe alloys with different Fe atom percentages at different temperatures was simulated using the embedded atomic potential(EAM).The effects of temperature and Fe atom content on the aging process were explored by combining diffusion coefficients,diffusion activation energy,and binding energy.The results indicated that an increase in the aging temperature of Cu-Fe alloys would promote the diffusion of Fe atoms in the alloy.In contrast,an increase in Fe atom content in Cu Fe alloy would inhibit the diffusion behavior of Fe atoms.Meanwhile,during the aging process of Cu-Fe alloy,Fe atoms would gradually aggregate to form small clusters,and some small clusters would eventually merge to form large clusters.

关 键 词：分子动力学模拟 铜铁合金 扩散系数 扩散激活能 结合能 

分 类 号：TG131[一般工业技术—材料科学与工程]