物理学报2012，Vol.61Issue(5)：326-332,7.
过冷液体钾形核初期微观动力学机理的模拟研究
Simulation study on the dynamic mechanisms of nucleation during the initial stage of supercooled liquid potassium
摘要
Abstract
The solidification process of liquid metal potassium is simulated by using the molecular dynamics method. According to the evolution properties of average atomic energy in system, bonding type and clustering type among atoms, and the dynamic parameters of mean-square displacement and non-Gaussian parameter, the dynamic mechanisms in initial nucleation of supercooled liquid potassium are deeply studied. It is found that the supercooled liquid region can be divided into two different stages according to the evolutions of thermodynamic, dynamic and structural properties of supercooled liquid. And the potential crystallization nuclei appear in the lower temperature region of supercooled liquid. It is also found that the potential crystallization nuclei are formed with the disaggregations of icosahedron clusters during the a-relaxation regime, and the critical size of nucleus is about 300 atoms.关键词
过冷液体/形核机理/分子动力学模拟/团簇结构Key words
supercooled liquid/nucleation mechanism/molecular dynamics simulation/atomic cluster分类
化学化工引用本文复制引用
刘丽霞,侯兆阳,刘让苏..过冷液体钾形核初期微观动力学机理的模拟研究[J].物理学报,2012,61(5):326-332,7.基金项目
国家自然科学基金（批准号：51101022,50831003）和中央高校基本科研业务费专项基金（批准号：K50511700006,cHD2012Jc096）资助的课题. （）
