连续升温过程中γ-Fe→δ-Fe→液态Fe相变的分子动力学模拟

doi:10.3724/SP.J.1037.2009.00327

金属学报

2010, Vol. 46

Issue (2): 172-178 DOI: 10.3724/SP.J.1037.2009.00327

论文

本期目录 | 过刊浏览

连续升温过程中γ-Fe→δ-Fe→液态Fe相变的分子动力学模拟

刘益虎; 吴永全; 沈通; 王召柯; 蒋国昌

上海大学上海市现代冶金及材料制备重点实验室; 上海 200072

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

引用本文:

刘益虎吴永全沈通王召柯蒋国昌. 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.
, . MOLECULAR DYNAMICS SIMULATION OF PHASE TRANSFORMATION of γ-Fe→δ-Fe→LIQUID–Fe IN CONTINUOUS TEMPERATURE–RISE PROCESS[J]. Acta Metall Sin, 2010, 46(2): 172-178.

全文: PDF(3036 KB)

摘要:

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.

关键词 ：纯Fe, 升温相变, 分子动力学, 微观结构

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.

Key words： pure Fe temperture–rise phase transition molecular dynamics microstructure

收稿日期: 2009-05-15

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

作者简介: 刘益虎, 男, 1986年生, 硕士生

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https://www.ams.org.cn/CN/10.3724/SP.J.1037.2009.00327 或 https://www.ams.org.cn/CN/Y2010/V46/I2/172

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