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| MOLECULAR DYNAMICS SIMULATION OF PHASE TRANSFORMATION of γ-Fe→δ-Fe→LIQUID–Fe IN CONTINUOUS TEMPERATURE–RISE PROCESS |
| LIU Yihu; WU Yongquan; SHEN Tong; WANG Zhaoke; JIANG Guochang |
| Shanghai Key Laboratory of Modern Metallurgy & Materials Processing; Shanghai University; Shanghai 200072 |
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Cite this article:
LIU Yihu WU Yongquan SHEN Tong WANG Zhaoke JIANG Guochang. MOLECULAR DYNAMICS SIMULATION OF PHASE TRANSFORMATION of γ-Fe→δ-Fe→LIQUID–Fe IN CONTINUOUS TEMPERATURE–RISE PROCESS. Acta Metall Sin, 2010, 46(2): 172-178.
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Abstract Understanding high–temperature phase transformations of pure Fe is fundamental for quality control and product design of steels. Various theoretical methods have been used to determine dynamically the mechanism of phase transformations in pure Fe including γ–Fe to δ–Fe and δ–Fe to liquid–Fe. Among these methods, molecular dynamics (MD) simulation has become a prospective method, in which atomic interactions play a key role in phase transformations. However, most attention ws focused on the MD simulation of temperature–drop phase transformtions rather than temprture–rise phase transformations befor. In the present study the isothermal–isobaric MD simulation at a wide temperature range of γ-Fe→δ-Fe→liquid–Fe transformations in pure Fe was carried out by giving a set of long–rnge Finnis–Sinclair potential parameters. The results show that a better agreemenbetween simultion nd experimental results for the microstructures (including radial distribution functions and coordination numbers) and densities of transformed phases validate that the set of potential parameters for the MD simulation are reasonable. The larger difference between the calculated and experimental trnsfrmation temperatureiattributed to the effect of superheat degree induced by ultrafast heating speed in the MD simulation. Evolvement of microsructures exibits lattice–distorting and sldng induced by γ–Fe to δ-Fe phase ransformation and melting of δ–Fe islands from δ–Fe to liquid–Fe. Finall, in the MD simulation stronger and stronger fluctuations of instantaneous energy ad density just before transformations, especially melting, show an apparent pregnant process in phase transfrmations.
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Received: 15 May 2009
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| Fund: Supported by National Natural Science Foundation of China (Nos.50504010 and 50974083), Joint Funds of NSFC–Shanghai Baosteel Corporation (No.50774112), Shanghai Rising–Star Program (No.07QA14021), Program for Changjiang Scholars and Innovative Research Team in University (No.IRT0739) and Innovation Program of Shanghai Municipal Education Commission (No.09YZ24) |
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