Ni-Zr合金高温熔体与非晶形成能力的分子动力学研究  

Molecular dynamics study of the high-temperature melt andamorphous formation capacity of Ni-Zr alloys

作　　者：赵泽琼 潘少鹏 牛晓峰[1] ZHAO Zeqiong;PAN Shaopeng;NIU Xiaofeng(College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,China)

机构地区：[1]太原理工大学材料科学与工程学院,太原030024

出　　处：《功能材料》2024年第8期8090-8095,8102,共7页Journal of Functional Materials

基　　金：国家自然科学基金项目(51701135,51871132,51874209,52071229)。

摘　　要：采用分子动力学模拟的方法,对不同成分Ni-Zr合金高温熔体的原子结构和热力学性质方面进行研究,分析影响其非晶形成能力的因素。通过观察降温过程中平均原子体积随温度的变化,以及300 K下构型的可视化分析中非晶结构比例的变化,发现Ni-Zr合金非晶形成能力在Ni含量占比60%~90%区间,非晶形成能力出现显著下降后又回升的情况。混合焓、混合熵、混合自由能等热力学参数未表现出与非晶形成能力有明显相关性,混合自由能二阶偏导数的变化,体现出热力学因子的变化显著影响非晶形成能力。双体分布函数,配位数等与非晶形成能力密切相关的结构参数呈现较弱相关性。Warren-Cowley参数,及键长分析,发现Ni-Zr键的变化表现出与非晶形成能力相同的变化趋势。此项研究有利于加深对合金高温熔体与非晶形成能力间关系的理解。In this paper,the atomic structure and thermodynamic property aspects of the high-temperature melts of Ni-Zr alloys with different compositions are investigated using molecular dynamics simulations to analyze the factors affecting their amorphous formation ability.By observing the change of the average atomic volume with temperature during the cooling process and the change of the proportion of amorphous structure in the visual analysis of the configuration at 300 K,it is found that the amorphous formation ability of Ni-Zr alloy shows a significant decrease and then rebound in the interval of 60%-90%of Ni content.The thermodynamic parameters such as mixing enthalpy,mixing entropy,and mixing free energy did not show significant correlation with the amorphous formation ability,and the change of the second-order partial derivative of the mixing free energy reflected that the change of the thermodynamic factors significantly affected the amorphous formation ability.The structural parameters such as two-body distribution function and coordination number,which are closely related to the amorphous formation ability,show a weak correlation,and the Warren-Cowley parameter and bond length analysis reveal that the variation of Ni-Zr bond shows the same trend with the amorphous formation ability.This study is helpful to deepen the understanding of the relationship between high-temperature melting and amorphous formation ability of alloys.

关 键 词：非晶合金 分子动力学模拟 原子结构 热力学参数 

分 类 号：TG139[一般工业技术—材料科学与工程]