物理化学学报Issue(2)：245-249,5.DOI:10.3866/PKU.WHXB201212251
嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟
Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations
摘要
Abstract
Solidification processes of liquid Fe with embedded homogeneous solid nanoparticle with radius ranging from 0.4 to 1.8 nm were studied by molecular dynamics (MD) simulation adopting the Sutton-Chen potential. It was found that the particles whose radi exceed 0.82 nm could obviously decrease the critical undercooling (ΔT *) and induce solidification. The microstructural evolution during the solidification process was traced through the atom definition with cluster-type index method (CTIM-2). Results revealed that when the embedded particle induced solidification, the growth process of nucleus would proceed as a cross-nucleation between hcp and fcc structures, a little similar to the eutectic crystal ization process. Moreover, the heredity effect attributed by embedded solid nanoparticle was clearly observed during the microstructural evolution.关键词
Fe纳米团簇/过冷度/凝固过程/微观结构演化/分子动力学Key words
Solid Fe nanoparticle/Undercooling/Solidification process/Microstructural evolution/Molecular dynamics simulation分类
化学化工引用本文复制引用
吴永全,沈通,陆秀明,张宁,赖莉珊,高帅..嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟[J].物理化学学报,2013,(2):245-249,5.基金项目
The project was supported by the National Key Basic Research Program of China (973)(2012CB722805), National Natural Science Foundation of China (50504010,50974083,51174131), Joint Funds of National Natural Science Foundation of China-Steel, China (50774112), and“Phosphor"Project of Shanghai Science and Technology Development Funds, China (07QA4021) （973）
国家重点基础研究发展计划(973)(2012CB722805),国家自然科学基金(50504010,50974083,51174131),国家自然科学基金钢铁联合基金(50774112)及上海市青年科技启明星计划(07QA4021)资助项目 （973）
