通过分子动力学模拟,采用较先进的键型指数法HA及原子团类型指数法CTIM-2,对Fe连续升温、降温过程中微观结构进行模拟研究.结果表明:连续升温过程,Fe的微观结构变化是bcc→fcc\hcp→bcc→液体；连续降温过程,Fe的微观结构变化是液体→fcc\hcp.Fe凝固结束没有形成大量的高温bcc晶体,原因是在高温液态中bcc结构原子稳定性较差,fcc和hcp结构原子更易稳定存在.此外,温度变化速率过快,可诱导晶体生长过程中发生层错,促使Fe在升温、降温过程出现fcc和hcp晶体的交替分层分布,这与fcc和hcp晶体的原子能量相近、晶体的致密度相同、原子空间堆垛方式局部相同有关.
参考文献
| [1] | Maratkanova A.N.;Rats Y.V. .Effect of Heat Treatment on the Local Atomic Structure of Cementite Fe_3C in Steel[J].Физика металлов и металловедение,2000(6):76-81. |
| [2] | 代永娟,米振莉,唐荻,江海涛,李慎升.Fe-Mn-C系TWIP钢的组织和性能[J].上海金属,2007(05):132-136. |
| [3] | Vo, VH;Nguyen, HC .Local icosahedral order and thermodynamics of simulated amorphous Fe[J].Physica. B, Condensed Matter,2009(2):340-346. |
| [4] | D. Wang;B.L. Xiao;Z.Y. Ma .Friction stir welding of Zr_55Cu_30Al_10Ni_5 bulk metallic glass to Al-Zn-Mg-Cu alloy[J].Scripta materialia,2009(2):112-115. |
| [5] | QI Li,LI MaiMai,MA MingZhen,JING Qin,LI Gong,LIU RiPing.High pressure effect on structural transition of Fe cluster during rapid quenching processes[J].中国科学：物理学 力学 天文学（英文版）,2010(11):2037-2041. |
| [6] | 沈通,吴永全,蒋国昌.1873K液态纯铁的分子动力学和耗散粒子动力学研究[J].上海金属,2008(06):23-27. |
| [7] | Y.F. Gao;Y. Yang;D.Y. Sun;M. Asta;J.J. Hoyt .Molecular dynamics simulations of the crystal-melt interface mobility in HCP Mg and BCC Fe[J].Journal of Crystal Growth,2010(21):3238-3242. |
| [8] | Adya A K;Neilson G W;Okada I et al.The determination of the radial distribution functions g Li-Li (r),g Li-O (r) and g Li-N(r),in molten lithium nitrate from neutron diffraction[J].Molecular Physics,1993,79(06):1327-1350. |
| [9] | Soules T F .A molecular dynamic calculation of the structure of sodium silicate glasses[J].Journal of Chemical Physics,1979,71(11):4570-4578. |
| [10] | Honeycutt J D;Andersen H C .Molecular dynamics study of melting and freezing of small Lennard-Jones clusters[J].Journal of Physical Chemistry,1987,91(19):4950-4963. |
| [11] | Qi D W;Wang S .Icosahedral order and defects in metallic liquids and glasses[J].Physical Review B:Condensed Matter,1991,44(02):884-887. |
| [12] | C. S. Liu;Junchao Xia;Z. G. Zhu;D. Y. Sun .The cooling rate dependence of crystallization for liquid copper: A molecular dynamics study[J].The Journal of Chemical Physics,2001(17):7506-7512. |
| [13] | 林艳,刘让苏,田泽安,侯兆阳,周丽丽,余亚斌.冷却速率对液态金属Zn快速凝固过程中微观结构的影响[J].物理化学学报,2008(02):250-256. |
| [14] | YI Xue-hua,LIU Rang-su,TIAN Ze-an,HOU Zhao-yang,LI Xiao-yang,ZHOU Qun-yi.Formation and evolution properties of clusters in liquid metal copper during rapid cooling processes[J].中国有色金属学会会刊（英文版）,2008(01):33-39. |
| [15] | 刘让苏,刘凤翔,董科军,郑采星,刘海蓉,彭平,李基永.液态金属Al快速凝固过程中团簇结构的形成特性[J].化学物理学报,2004(06):722-728. |
| [16] | 周丽丽,刘让苏,侯兆阳,田泽安,林艳,刘全慧.冷速对液态金属Pb凝固过程中微观团簇结构演变影响的模拟研究[J].物理学报,2008(06):3653-3660. |
| [17] | 易学华,刘让苏,田泽安,侯兆阳,王鑫,周群益.冷却速率对液态金属Cu凝固过程中微观结构演变影响的模拟研究[J].物理学报,2006(10):5386-5393. |
| [18] | 程江伟,张先明,吴永全,王秀丽,郑少波,蒋国昌.α-Fe和γ-Fe长程F-S势的分子动力学模拟[J].物理化学学报,2007(05):779-785. |
| [19] | 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(02):172-178. |
| [20] | Yasushi SHIBUTA;Shinya TAKAMOTO;Toshio SUZUKI .A Molecular Dynamics Study of the Energy and Structure of the Symmetric Tilt Boundary of Iron[J].ISIJ International,2008(11):1582-1591. |
| [21] | Caroline Desgranges;Jerome Delhommelle .Molecular simulation of the crystallization of aluminum from the supercooled liquid[J].The Journal of Chemical Physics,2007(14):144509,1-6-0. |
| [22] | N Lummen;T Kraska .Molecular dynamics investigation of homogeneous nucleation and cluster growth of platinum clusters from supersaturated vapour[J].Nanotechnology,2005(12):2870-2877. |
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