连续升温过程中γ-Fe→δ-Fe→液态Fe相变的分子动力学模拟
收稿日期: 2009-05-15
修回日期: 2009-10-13
网络出版日期: 2010-02-10
基金资助
国家自然科学基金项目50504010和50974083, 国家自然科学基金委员会-上海宝钢集团公司联合基金项目50774112, 上海市青年科技启明星计划项目07QA14021, 长江学者和创新团队发展计划项目IRT0739及上海市教育委员会科研创新项目09YZ24资助
MOLECULAR DYNAMICS SIMULATION OF PHASE TRANSFORMATION of γ-Fe→δ-Fe→LIQUID–Fe IN CONTINUOUS TEMPERATURE–RISE PROCESS
Received date: 2009-05-15
Revised date: 2009-10-13
Online published: 2010-02-10
Supported by
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)
采用所构建的长程F-S势函数, 对连续升温过程中γ-Fe→δ-Fe→液态Fe的相变过程进行了分子动力学(MD)模拟. 结果表明, 计算得到的γ-Fe, δ-Fe以及液态Fe的微观结构(径向分布函数、配位数)和宏观物性(密度)都能与实验结果 吻合很好, 但相变温度点与实验值的偏差较大, 推测是由过快升温速度造成的过热度过高所致. 从微观结构、瞬态能量及密度的分析出发, 讨论了固态相变(γ-Fe→δ-Fe)和固-液相变(δ-Fe→液态Fe)的具体过程. 其中, 固态相变主要形 成于晶格扭曲和滑移,而固-液相变即熔化过程起始于固体岛颗粒的边缘, 并逐渐向其中心扩散.在相变演化过程中, 通过瞬态能量和密度的起伏观察到明显的孕育过程.
刘益虎 , 吴永全 . 连续升温过程中γ-Fe→δ-Fe→液态Fe相变的分子动力学模拟[J]. 金属学报, 2010 , 46(2) : 172 -178 . DOI: 10.3724/SP.J.1037.2009.00327
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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