嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟

引用本文: 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, 29(02): 245-249. doi: 10.3866/PKU.WHXB201212251 shu

Citation: WU Yong-Quan, SHEN Tong, LU Xiu-Ming, ZHANG Ning, LAI Li-Shan, GAO Shuai. Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations[J]. Acta Physico-Chimica Sinica, 2013, 29(02): 245-249. doi: 10.3866/PKU.WHXB201212251 shu

嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟

基金项目:
国家重点基础研究发展计划(973)(2012CB722805) (973)(2012CB722805)

国家自然科学基金(50504010, 50974083, 51174131) (50504010, 50974083, 51174131)

国家自然科学基金钢铁联合基金(50774112) (50774112)

上海市青年科技启明星计划(07QA4021)资助项目 (07QA4021)

摘要:

采用Sutton-Chen 势函数及分子动力学(MD)方法对嵌入了Fe纳米团簇(半径从0.4-1.8 nm)的Fe液凝固过程进行了模拟. 模拟结果表明只有当嵌入的纳米团簇半径超过0.82 nm才能降低凝固时所需要的临界过冷度(ΔT^*), 起到诱导凝固的作用. 同时采用原子键型指数法(CTIM-2)对样本在凝固过程中的原子结构进行了标定, 通过观察微观结构演变发现当嵌入纳米团簇能够作为凝固核心时, 体系按照hcp-fcc 交叉形核的方式长大. 同时还发现嵌入纳米团簇对体系凝固过程晶核的生长方向及凝固的最终构型存在“结构遗传效应”.

关键词:

English

Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations

1.
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 radii 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 crystallization process. Moreover, the heredity effect attributed by embedded solid nanoparticle was clearly observed during the microstructural evolution.
Received Date: 03 December 2012
Available Online: 14 January 2013
Fund Project:
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)

上海市青年科技启明星计划(07QA4021)资助项目

Abstract:

Solidification processes of liquid Fe with embedded homogeneous solid nanoparticle whose radius ranges from 0.4 to 1.8 nm have been studied by molecular dynamics simulation adopting the Sutton-Chen potential. It was found that the particles whose radii exceed 0.82 nm can obviously decrease the critical undercooling (ΔT^*) and induce solidification. The microstructural evolution during the solidification process is 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 crystallization process. Moreover, the heredity effect attributed by embedded solid nanoparticle is clearly observed during the microstructural evolution.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟

English

Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟

English

Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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