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

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: 3 December 2012
Available Online: 25 December 2012
Fund Project: 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)

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.
- Solid Fe nanoparticle,
- Undercooling,
- Solidification process,
- Microstructural evolution,
- Molecular dynamics simulation
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