铁熔体快速冷却过程的分子动力学模拟  

Molecular Dynamics Simulation of Rapid Cooling Process of Iron Melt

作　　者：周幼华[1] 李雯慧[1] 陶蕾[1] 郑广[1] 

机构地区：[1]江汉大学物理与信息工程学院,湖北武汉430056

出　　处：《江汉大学学报（自然科学版）》2014年第3期37-40,共4页Journal of Jianghan University：Natural Science Edition

基　　金：国家自然科学基金资助项目(61240056)

摘　　要：利用LAMMPS建立8×8×8原子箱,采取EAM模拟大量铁原子体系。先对体系升温,让体系充分均匀,然后对体系进行不同冷却速度下的降温。经过分子动力学模拟得到能量温度曲线、径向分布函数(RDF)和体系结构。结果表明:冷却速度低于1.8×1010K/s时,结晶相变点和熔点基本重合;冷却速度超过1012K/s时,生成物为非晶;铁熔体的过冷度可达到700 K;冷却速度在1011K/s附近时,能够生成体心立方的Fe单晶。Establishes 8×8×8 atomic box with LAMMPS,adopts EAM（embedded atom model）potential,to simulate large number iron atoms system. At first,heats up the system,then cool downthe system under different cooling rate. Through molecular dynamics simulation,obtains energy-tem-perature curve,radial distribution function（RDF）and architecture. The results show that the crystal-lization temperature point is basically in coincident with the melting point when the cooling rate islower than 1.8×1010K/s;the product is amorphous when the cooling rate is higher than 1012K/s;thedegree of supercooling can reach 700 K;Fe single crystal can be prepared at cooling rate around1011K/s.

关 键 词：分子动力学模拟 快速冷却 铁熔体 

分 类 号：O561.1[理学—原子与分子物理]