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用分子动力学模拟方法在1873～300K的温度范围内对液态Co的微正则系综进行了模拟研究.模拟采用EAM相互作用势,对时间和空间的平均,得到了不同温度下Co的双体分布函数及原子组态变化的重要信息.当冷却速度较慢时,液态金属Co最终形成晶态;当冷却速度较快时,液态Co最后形成了非晶态.双体分布函数随温度的变化规律说明液态金属随温度的降低,有序度不断增强.利用键对分析技术对模拟结果作了深入分析.液态金属中的键对是液态Co的基本结构单元.液态Co在形成晶体时,1421与1422两种键对起了非常重要的作用.1551与1541两种键对与非晶态是紧密相关的.
Molecular dynamics simulation was used to simulate the canonical ensembles of liquid Co in the temperature range from 1873 to 300 K. The EAM interaction potential was used to simulate the average of time and space and the co-bodies of Co at different temperatures Distribution function and atomic configuration change.When the cooling rate is slow, the liquid metal Co finally forms a crystalline state.When the cooling rate is faster, the liquid state Co finally forms an amorphous state.Double body distribution function changes with temperature The regularity shows that the liquid metal decreases with temperature and the degree of order increases continuously. The simulation results are analyzed in detail by the key-pair analysis technique. The key pair in liquid metal is the basic structural unit of liquid Co. And 1422 two kinds of key played a very important role .1551 and 1541 two key pairs and amorphous are closely related.