CAJ | 학술논문

为了研究纯铁熔液体系在凝固过程中的演变行为，采用分子动力学方法和带有范德瓦尔斯项的长程F-S势函数对液态Fe凝固过程的结构和能量演变进行模拟。径向分布函数、原子均方位移函数和Fe原子的聚集状态变化图像显示，凝固过程是Fe原子由无序向短程有序再向长程有序的变化过程，其中的短程有序结构可能是Fe原子组成的团簇结构；凝固过程中体系的总能量变化呈逐渐降低，Fe单质完美晶体的凝固温度约为2400 K。
위료연구순철용액체계재응고과정중적연변행위，채용분자동역학방법화대유범덕와이사항적장정F-S세함수대액태Fe응고과정적결구화능량연변진행모의。경향분포함수、원자균방위이함수화Fe원자적취집상태변화도상현시，응고과정시Fe원자유무서향단정유서재향장정유서적변화과정，기중적단정유서결구가능시Fe원자조성적단족결구；응고과정중체계적총능량변화정축점강저，Fe단질완미정체적응고온도약위2400 K。
Solidification processes of liquid Fe was investigated by the molecular dynamics simulation with the long-range Finnis-Sinclair (F-S) potential which combines the N-body potential with a van der Waals tail. The solidification process of iron atoms is a series of process from disorder to short-range order and then long-range order, the structure of short-range order should be clusters of iron atoms;the total energy of the system of the solidification process reduce gradually, the freezing point of perfect crystal of iron is about 2 400 K, all of which is confirmed by Radial Distribution Function (RDF), Mean Square Displacement (MSD) and the fig-ure of condensed state of iron atoms.