简单金属固液界面固化过程生长机制的分子动力学研究

doi:10.19596/j.cnki.1001-246x.7779

摘要/Abstract

摘要： 采用分子动力学方法，研究两种简单金属Ni、Al固液界面的动力学过程.结果表明：两种金属表现出相同的特征，即界面温度存在某个特征值（T^*），生长速度在这个特征温度附近达到最大值.高于这个温度时，随着过冷温度（熔点温度与界面温度差）的增加生长速度单调增加，低于这个温度时，Ni的生长速度几乎不变，而Al的生长速度随过冷温度的增加而快速减小到零.在此基础上，基于高温BGJ碰撞约束模型和低温W-F扩散模型分析界面的生长机制，发现在小过冷温区和深过冷温区存在碰撞机制和扩散机制的渐变过程，不同温区二者所起的主导作用不同，生长机制的转变是T^*存在的原因.

关键词: 分子动力学模拟, 固液界面, EAM势, 生长机制

Abstract: Solidification of solid-liquid interface of simple metals (Ni and Al) is investigated with molecular dynamics simulation. Two metals show a common feature that growth rate approach to a maximum at a critical temperature (T^*). Above T^*, growth behaviors are similar as reflected by monotonically increased growth rate with increasing undercooling temperature. However, below T^*, grow rate is nearly constant for Ni, while it rapidly decreases to zero for Al with increasing undercooling temperature. High-temperature Broughton-Gilmer-Jackson(BGJ) model and low-temperature Wilson-Frenkel (W-F) model are used to describe growth mechanism. At small undercooling and deep undercooling temperature zone, solid-liquid interface is formed by gradual change between collision and diffusion mechanism, and the dominated one varies in different temperature ranges.

Key words: molecular dynamics simulation, solid-liquid interface, EAM potential, growth mechanism

中图分类号:

O469
O414.13

张海燕, 殷新春. 简单金属固液界面固化过程生长机制的分子动力学研究[J]. 计算物理, 2019, 36(1): 80-88.

ZHANG Haiyan, YIN Xinchun. Molecular Dynamics Study on Growth Mechanism of Pure Metals Solid-Liquid Interface During Solidification[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(1): 80-88.

参考文献

[1] RODWAY G H, HUNT J D. Thermoelectric investigation of solidification of lead I:Pure lead[J]. J Crys Grow, 1991, 112(2-3):554-562.
[2] KITTL J A, AZIZ M J, et al. Nonequilibrium partitioning during rapid solidification of Si-As alloys[J]. J Crys Grow, 1995, 148(1-2):172-182.
[3] KITTL J A, SANDERS P G, et al. Complete experimental test of kinetic models for rapid alloy solidification[J]. Acta Mater, 2000, 48(20):4797-4811.
[4] DAVIDCHACK R L, LAIRD B B. Direct calculation of the crystal-melt interfacial free energies for continuous potentials:Application to the Lennard-Jones system[J]. J Chem Phys, 2003, 118(16):7651-7657.
[5] HOYT J J, KARMA A, et al. From atoms to dendrites(overview)[J]. JOM, 2004, 56(4):49-54.
[6] SUN D Y, ASTA M, HOYT J J. Crystal-melt interfacial free energies and mobilities in fcc and bcc Fe[J]. Phys Rev B, 2004, 69(69):1324-1332.
[7] SUN D Y, ASTA M, et al. Crystal-melt interfacial free energies in metals:fcc versus bcc[J]. Phys Rev B, 2004, 69(2):1129-1133.
[8] DAVIDCHACK R L, LAIRD B B. Crystal structure and interaction dependence of the crystal-melt interfacial free energy[J]. Phys Rev Lett, 2005, 94(8):086102.
[9] TAN J H, ZHU K J, PENG J H. First-principles simulation on structure-property of Ti-Al intermetallic compounds[J]. Chinese J Comput Phys, 2017, 34(3):365:373.
[10] GU T K, QI Y H, QIN J Y. Molecular dynamics simulations of solidification of liquid Ni₃Al[J]. Chinese J Comput Phys, 2001, 18(1):67-71.
[11] ASHKENAZY Y, AVERBACK R S. Atomic mechanisms controlling crystallization behaviour in metals at deep undercoolings[J]. Europhys Lett, 2007, 79(2):26005.
[12] HUITEMA H E A, VLOT M J, EERDEN J P V D. Simulations of crystal growth from lennard-jones melt:Detailed measurements of the interface structure[J]. J Chem Phys, 1999, 111(10):4714-4723.
[13] TEPPER H L, BRIELS W J. Crystallization and melting in the Lennard-Jones system:Equilibration, relaxation, and long-time dynamics of the moving interface[J]. J Chem Phys, 2001, 115(20):9434-9443.
[14] TEPPER H L, BRIELS W J. Crystal growth and interface relaxation rates from fluctuations in an equilibrium simulation of the Lennard-Jones (100) crystal-melt system[J]. J Chem Phys, 2002, 116(12):5186-5195.
[15] AMINI M, LAIRD B B. Kinetic coefficient for hard-sphere crystal growth from the melt[J]. Phys Rev Lett, 2006, 97(21):216102.
[16] HOYT J J, ASTA M, SUN D Y. Molecular dynamics simulations of the crystalmelt interfacial free energy and mobility in Mo and V[J]. Philos Mag, 2006, 86(24):3651-3664.
[17] MIKHEEV L V, CHERNOV A A. Mobility of a diffuse simple crystal-melt interface[J]. J Crys Grow, 1991, 112(2-3):591-596.
[18] CORIELL S R, TURNBULL D. Relative roles of heat transport and interface rearrangement rates in the rapid growth of crystals in undercooled melts[J]. Acta Metall, 1982, 30(12):2135-2139.
[19] MACDONALD C A, MALVEZZI A M, SPAEPEN F. Picosecond time-resolved measurements of crystallization in noble metals[J]. J Appl Phys, 1989, 65(1):129-136.
[20] CHAN W L, AVERBACK R S, et al. Solidification velocities in deeply undercooled silver[J]. Phys Rev Lett, 2009, 102(9):095701.
[21] ASHKENAZY Y, AVERBACK R S. Kinetic stages in the crystallization of deeply undercooled body-centered-cubic and face-centered-cubic metals[J]. Acta Mater, 2010, 58(2):524-530.
[22] YAN C. Molecular dynamics simulation of energetic deposition on Pt(111) surface with oblique Ni atom bombardment[J]. Chinese J Comput Phys, 2011, 28(5):767-772.
[23] FOILE S M, BASKES M I, DAW M S. Embedded-atom-method functions for the fcc metals Cu,Ag, Au, Ni, Pd, Pt, and their alloys[J]. Phys Rev B, 1986, 33(12):7983-7991.
[24] ERCOKESSI F M, ADAMS J B. Interatomic potentials from first-principles calculations:The force-matching method[J]. Europhys Lett, 1994, 26(583).
[25] CHEN S D, KE F J, et al. Atomistic investigation of the effects of temperature and surface roughness on diffusion bonding between Cu and Al[J]. Acta Mater, 2007, 55:3169-3175.
[26] WILSON S R, GUNAWARDANA K G S H, MENDELEV M I. Solid-liquid interface free energies of pure bcc metals and B2 phases[J]. J Chem Phys, 2015, 142(134705):1-12.
[27] WILSON S R, MENDELEV M I. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals[J]. J Chem Phys, 2016, 144(144707):1-8.
[28] FANG T, WANG L, QI Y. Molecular dynamics simulation of crystal growth of undercooled liquid Co[J]. Phys B, 2013, 423:6-9.
[29] TURLO V, POLITANO O, BARAS F. Dissolution process at solid/liquid interface in nanometric metallic multilayers:Molecular dynamics simulations versus diffusion modeling[J]. Acta Mater, 2015, 99:363-372.
[30] RAMAKRISHNAN R, SANKARASUBRAMANIAN R. Crystal-melt kinetic coefficients of Ni₃Al[J]. Acta Mater, 2017, 127:25-32.
[31] KONG Y, HUANG Y C, et al. Lattice dynamics of body-centered cubic transition metals with analytic EAM interatomic potentials[J]. Chinese J Comput Phys, 2003, 20(4):363-368.
[32] DAW M S, BASKES M I. Embedded-atom method:Derivation and application to impurities, surfaces, and other defects in metals[J]. Phys Rev B, 1984, 29(12):6443-6453.
[33] DAW M S, FOILES S M, BASKES M I. The embedded-atom method:A review of theory and applications[J]. Mater Sci Rep, 1993, 9(7-8):251-310.
[34] PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics[J]. J Comput Phys, 1995, 117(1):1-19.
[35] SUN D Y, ASTA M, HOYT J J. Kinetic coefficient of Ni solid-liquid interfaces from molecular-dynamics simulations[J]. Phys Rev B, 2004, 69(69):1129-1133.
[36] HOYT J J, ASTA M, KARMA A. Method for computing the anisotropy of the solid-liquid interfacial free energy[J]. Phys Rev Lett, 2001, 86(24):5530-5533.
[37] FRENKEL J I. Kinetic theory of liquids[M]. Oxford, London:Oxford University Press, 1946, 357.
[38] WILSON H W. On the velocity of solidification and viscosity of supercooled liquids[J]. Philos Mag, 1900, 50:238-250.
[39] BROUGHTON J Q, GILMER G H, JACKSON K A. Crystallization rates of a Lennard-Jones liquid[J]. Phys Rev Lett, 1982, 49(20):1496-1500.
[40] OVRUTSKY A M, PROKHODA A S, KUSHNEROV O I. The Growth kinetics of metallic crystals:Results of simulations[J]. 2013, 21(2):123-128.
[41] OVRUTSKY A M, PROKHODA A S. Peculiarities of crystallization at high undercooling:Analysis of the simulation data for aluminum[J]. J Crys Grow, 2011, 314:258-263.
[42] ARRHENIUS G, BACHMAN J, et al. Anion selective minerals as concentrators and catalysts for RNA precursor components[J]. Orig Life Evol Biosph, 1989, 19(3):235-236.
[43] TYMCZAK C J, RAY J R. Asymmetric crystallization and melting kinetics in sodium:A molecular-dynamics study[J]. Phys Rev Lett, 1990, 64(11):1278-1281.
[44] WILLIAMS T, KELLEY C. Gnuplot 4.6:An interactive plotting program[J/OL].[2017-12-18]. http://gnuplot.sourceforge.net/docs_4.6/gnuplot.pdf.
[45] ZHANG H Y, LIU F, et al. The molecular dynamics study of vacancy formation during solidification of pure metals[J]. Scientific Reports, 2017, 7(1):10241.