Sun Yuwei, Yu Sirong, Li Yong, Wang Ganlin, Feng Tao
School of Materials Science and Engineering of UPC, China University of Petroleum (East China), Qing Dao, 266580, Shandong, China.
Sci Rep. 2025 Mar 26;15(1):10424. doi: 10.1038/s41598-024-83967-3.
Molecular dynamics was used to simulate the reaction wetting behavior of NiFe binary alloy on Fe substrate and the change rule of interfacial microstructure. Setting the calculation temperature of 1750 K, the mole percentage of Fe in binary alloy is 5%, 10%, 15%; The calculation results show that with the increase of Fe content, the equilibrium wetting angle of the droplet decreases, and the spreading radius increases, and the wettability of the alloy containing 15% Fe is the best; The radial distribution function of atom pair of three alloy droplets shows that the alloy is in molten state when r > 7.2 Å. The Coordination analysis of the structure at 4 ns through the single atomic layer of the alloy droplet shows that no FCC, BCC and HCP phase structures were formed in the droplet at 1750 K; the thicknesses of 5%Fe-95%Ni droplets, 10%Fe-90%Ni droplets and 15%Fe-85%Ni droplets were 15.7 Å, 13.7 Å and 13.2 Å, respectively.
采用分子动力学方法模拟了NiFe二元合金在Fe基体上的反应润湿行为及界面微观结构的变化规律。设定计算温度为1750 K，二元合金中Fe的摩尔百分比分别为5%、10%、15%；计算结果表明，随着Fe含量的增加，液滴的平衡润湿角减小，铺展半径增大，含15%Fe的合金润湿性最佳；三种合金液滴的原子对径向分布函数表明，当r > 7.2 Å时合金处于熔融状态。通过合金液滴的单原子层对4 ns时的结构进行配位分析表明，在1750 K时液滴中未形成FCC、BCC和HCP相结构；5%Fe-95%Ni液滴、10%Fe-90%Ni液滴和15%Fe-85%Ni液滴的厚度分别为15.7 Å、13.7 Å和13.2 Å。
