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Molecular Dynamics Simulation on Structures of Cu-Ni Alloy
Cong Hongri,Bian Xiufang,Li Hui,Wang Li
Author NameAffiliationE-mail
Cong Hongri Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 hongri-c@sohu.com 
Bian Xiufang Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061  
Li Hui State Key Laboratory of Microstructure of Solid, Narying University, Nanjing 210093  
Wang Li Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061  
Abstract:
Structural properties of Cu-Ni alloy are studied using MD simulation with EAM potential function. The FZ partial structure factor exhibits that Cu content has a small effect on it and the same holds true for bonded pairs and bond orientation order parameters, which indicates that the structure of Cu-Ni alloy isn't sensitive to its component. FZ partial structure factor of liquid Cu-Ni alloy is compared with that from Waseda, and they agree well with each other, which shows that EAM potential function can correctly describe the structural properties of Cu-Ni alloy, and also that the results of our MD simulation are reliable. In rapid cooling process, the second peaks of their pair distribution function from other Cu-Ni alloy split in two, indicative of amorphous structure; while the pair distribution function of Cu-Nim alloy exhibits the characteristic of crystalline. The bonded pairs, bond orientation order and effective diffusion coefficient of Cu-Ni alloy show that Cu-Ni alloy form shep crystalline at rapid cooling process.
Key words:  Cu-Ni alloy, MD simulation, Structure factor, Medium-range order
FundProject:国家自然科学基金资助项目(50071028).
Cu-Ni合金结构的分子动力学模拟
丛红日*,边秀房,李辉,王丽
摘要:
采用EAM作用势对Cu-Ni合金的结构特性进行了MD模拟研究.通过FZ结构因子可发现,Cu含量的变化对结构因子的波动影响很小,键取向序参数和键对也表现出相似的变化规律,这表明液态Cu-Ni合金对成份变化不敏感,体系中的化学序较弱.将Cu70Ni30合金熔体的FZ结构因子与Waseda的实验结果进行对比,发现二者吻合得较好,表明EAM势可以很好地描绘Cu-Ni合金的结构特性.在快速冷却过程中,除了Cu20Ni80合金外,其他合金成份的双体分布函数的第二峰都发生了劈裂,标志着体系最终形成了非晶结构,而Cu20Ni80合金的双体分布函数却表现出晶体峰的特征.通过对键取向序参数、键型指数以及铜镍原子的有效扩散系数的分析表明,在快速冷却过程中,Cu20Ni80合金最终形成了hcp晶体结构.
关键词:  Cu-Ni合金  MD模拟  结构因子  中程有序
DOI:10.1088/1674-0068/15/4/288-294
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