铁磁性物质Co的液态结构分子动力学模拟  

The Moleculear Dynamics Simulation of Liquid Magnetic Substance Co

作　　者：李辉[1] 边秀房[1] 李玉忱[1] 刘洪波[2] 陈魁英[2] 

机构地区：[1]山东工业大学材料学院,济南250061 [2]中国科学院金属研究所,沈阳110015

出　　处：《化学学报》1999年第1期47-52,共6页Acta Chimica Sinica

基　　金：国家自然科学基金资助项目(59671045);山东省自然科学基金资助项目(Y96F05087)

摘　　要：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.The molecular dynamic simulations have been performed on microsystem of liquid Co between 1873K and 300K; The pair distributed function and the change of atomic group at differetent temperratures have been obtained by the EAM method; If the cooling rate is low, the crystal would be formed. If the cooling rate is very high, the amorphism would occur. It is obvious that the ordering degree of liquid Co is strengthened with the temperature decrease. The last result of simulation has been discussed by the pair analysis technique. The various bond pairs in liquid Co are the basic units when they solidify. The micro configuration in liquid can be described by the bond pairs. When the liquid Co forms crystal, the pairs 1421 and 1422 play an important role. The inclination of changes of 1551 and 1541 is in accordance with the liquid and amorphism.

关 键 词：分子动力学模拟 液态金属 键对分析 钴 结构 

分 类 号：O614.812[理学—无机化学]