二元合金Ag_(50)Rh_(50)从液态到非晶的分子动力学计算

本文对贵重金属银铑合金Ag50Rh50的液态结构和激冷过程进行了分子动力学模拟研究原子间作用势采用紧束缚势模拟在施加了周期性边界条件的常压状态下进行。采用了偶关联函数、键对分析技术和键取向序参数以分子动力学模拟计算方法揭示了Ag50Rh50的液态结构存在原子偏聚特征以及在快速凝固过程形成原子偏聚的不均匀非晶并与同族过渡金属进行了非晶形成能力的比较。

Molecular Dynamics Computation of Binary Alloy Ag50Rh50 from Liquid to Amorphous State

The liquid structure and quick cooling process of heavy elements silver (Ag) and rhodium (Rh) alloy Ag50Rh50 are studied in this paper through molecular dynamics simulation using a tight binding method potential. The work is done under a constant pressure and with a periodical boundary condition. Molecular dynamics simulation, together with methods like pair correlation function, pair analysis technique and bond orientation order parameters, are used to reveal the partial segregation feature of the liquid structure in Ag50Rh50 alloy and the partial segregation in the amorphous evolution in the process of fast solidification. The glass forming ability of Ag50Rh50 compared with the transition metals in the same group is also analyzed.