| 铁熔体快速冷却过程的分子动力学模拟 |
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| 引用本文： | 周幼华,李雯慧,陶蕾,郑广.铁熔体快速冷却过程的分子动力学模拟[J].江汉大学学报(自然科学版),2014(3):37-40. |
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| 作者姓名： | 周幼华 李雯慧 陶蕾 郑广 |
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| 作者单位： | 江汉大学物理与信息工程学院,湖北武汉430056 |
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| 基金项目： | 国家自然科学基金资助项目（61240056） |
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| 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。
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| 关 键 词： | 分子动力学模拟 快速冷却 铁熔体 |
Molecular Dynamics Simulation of Rapid Cooling Process of Iron Melt |
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| ZHOU Youhua,LI Wenhui,TAO Lei,ZHENG Guang.Molecular Dynamics Simulation of Rapid Cooling Process of Iron Melt[J].Journal of Jianghan University:Natural Sciences,2014(3):37-40. |
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| Authors: | ZHOU Youhua LI Wenhui TAO Lei ZHENG Guang |
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| Institution: | ( School of Physics and Information Engineering, Jianghan University, Wuhan 430056, Hubei, China) |
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| Abstract: | 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. |
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| Keywords: | molecular dynamics simulation rapid cooling iron melt |
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