采用分子动力学方法对由5万个液态金属铜(Cu)原子构成的系统在不同冷却速率下的凝固过程中对微观结构演变的影响进行了模拟跟踪研究.运用双体分布函数g(r)曲线、Honeyeutt-Andersen(HA)键型指数法、新的原子团类型指数法(CTIM-2)和可视化分析等方法,对凝固过程中微观结构的演变特性进行了分析研究.结果发现:由非晶体向晶体转变的临界速度约为1.0×1013 K/s,在此冷速下系统最终形成非晶体和晶体混合共存的结构;在冷速为1.0×1014 K/s时,非晶转化温度约为673K;在以4.0×1012K/s速度冷却时,系统从673K就开始结晶,并形成以1421和1422二种键型或由这二种键型构成的面心立方(fcc) (12 0 0 0 12 0)和六角立方(hcp)(1200066)基本原子团为主的晶体结构.同时发现,冷速对系统中的fcc结构和hcp结构的相对比例有显著的影响,冷速越低,fcc基本原子团簇结构越多.
参考文献
| [1] | Zhou, Li-Li;Liu, Rang-Su;Tian, Ze-An;Liu, Hai-Rong;Hou, Zhao-Yang;Peng, Ping;Zhu, Xuan-Min;Liu, Quan-Hui .Kinetic details of crystallization in supercooled liquid Pb during the isothermal relaxation[J].Physica, B. Condensed Matter,2012(2):240-245. |
| [2] | Tian ZA;Liu RS;Liu HR;Zheng CX;Hou ZY;Peng P .Molecular dynamics simulation for cooling rate dependence of solidification microstructures of silver[J].Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites,2008(31):3705-3712. |
| [3] | Wang Li;Li Hui;Bian Xiu-Fang et al.Study on microstructure evolution and liquid-solid correlation of pure aluminum melts (in Chinese)[J].Acta Phys sin,2000,49(01):45-48. |
| [4] | Chen F F;Zhang H F;Qin F X;Hu Z Q .Molecular dynamics study of atomic transport properties in rapidly cooling liquid coppe[J].Journal of Chemical Physics,2004,120(04):1826-1831. |
| [5] | Chen Kui-Ying;Liu Hong-Bo;Li Xiao-Ping et al.Molecular dynamics simulation of local structure of aluminium and copper in suppercooled liquid and solid state by using EAM[J].Journal of Physics:Condensed Matter,1995,7:2379-2394. |
| [6] | 王丽,边秀房,李辉.金属Cu液固转变及晶体生长的分子动力学模拟[J].物理化学学报,2000(09):825-829. |
| [7] | 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. |
| [8] | Zhang Tao;Zhang Xiao-Ru;Guan Li;Xu Chang-Ye .The simulation of metal Cu in the melting and solidification process (in Chinese)[J].Acta Metal Sin,2004,40(03):251-256. |
| [9] | Liu RS.;Li JY.;Dong KJ.;Zheng CX.;Liu HR. .Formation and evolution properties of clusters in a large liquid metal system during rapid cooling processes[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2002(2/3):141-148. |
| [10] | Zhao-yang Hou;Rang-su Liu;Hai-rong Liu .Formation mechanism of critical nucleus during nucleation process of liquid metal sodium[J].The Journal of Chemical Physics,2007(17):174503,1-9-0. |
| [11] | Hou Zhao-Yang;Liu Li-Xiao;Liu Rang-Su;Tian Ze-An .Kinetic details of nucleation in supercooled liquid Na:A Simulation tracing study[J].CHEMICAL PHYSICS LETTERS,2010,491:172. |
| [12] | 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. |
| [13] | 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. |
| [14] | Liu Hai-Rong,Liu Rang-Su,Zhang Ai-Long,Hou Zhao-Yang,Wang Xin,Tian Ze-An.A simulation study of microstructure evolution during solidification process of liquid metal Ni[J].中国物理B（英文版）,2007(12):3747-3753. |
| [15] | Zhou Chun-Chang .Molecular dynamics simulations of the effect of grain boundary upon vacancy growth in copper nano-crystal (in Chinese)[J].Journal of Materials Science & Engineering,2005,23(05):533-536. |
| [16] | S.K.R.S Sankaranarayanan;V.R.Bhehanabotla;B.Joseph .Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters[J].Physical Review B,2005,71:195415. |
| [17] | Doye JPK.;Wales DJ. .Global minima for transition metal clusters described by Sutton-Chen potentials[J].New Journal of Chemistry,1998(7):733-744. |
| [18] | Qi Y.;Kimura Y.;Goddard WA.;Cagin T. .Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni[J].Physical Review.B.Condensed Matter,1999(5):3527-3533. |
| [19] | Kart S.(O)zdemir;Erbay A;Kilic H;Cagin T .Molecular dynamics study of Cu-Pd ordered alloys[J].J AMME,2008,31:41-46. |
| [20] | Sutton A P;Chen J .Long-range Finnis-Sinclair potentials[J].Philosophical Magazine Letters,1990,61(03):233. |
| [21] | William G.Hoover;Anthony J.C.Ladd;Bill Moran .High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular Dynamics[J].Physical Review Letters,1982,48:1818. |
| [22] | Brown D;Clarke J H R .A comparison of constant energy,constant temperature and constant pressure ensembles in molecular dynamics simulation of atomic liquid[J].Molecular Physics,1984,51(05):1243-1252. |
| [23] | Qi D W;Wang S .Icosahedral order and defects in metallic liquids and glasses[J].Physical Review B:Condensed Matter,1991,44:884. |
| [24] | Honeycutt J D;Andersen H C .Molecular-dynamics study of melting and freezing of small Lennard-Jones clusters[J].Journal of Chemical Physics,1987,91(19):4950. |
| [25] | Liu Rang-Su;Dong Ke-Jun;Tian Ze-An;Liu Hai-Rong,Peng Ping,Yu Ai-Bing.Formation and magic number characteristic of clusters formed during solidification processes[J].Journal of Physics:Condensed Matter,2007:19196103. |
| [26] | Tian Ze-An;Liu Rang-Su;Zheng Cai-Xing;Liu Hai-Rong,Hou Zhao-Yang,Peng Ping .Formation and evolution of metastable bce phase during solidification of liquid Ag:a molecular dynamics simulation study[J].Journal of Physical Chemistry A,2008,112:12326. |
| [27] | Liu RS;Dong KJ;Li JY;Yu AB;Zou RP .Formation and description of nano-clusters formed during rapid solidification processes in liquid metals[J].Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites,2005(6/7):612-617. |
| [28] | Wasda Y.The structure of no crystalline Materials[M].New York:Mcraw-Hill,1981:292. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%