Molecular dynamics simulations investigating consecutive nucleation, solidification and grain growth in a twelve-million-atom Fe-system

Abstract Continuous processes of homogeneous nucleation, solidification and grain growth are spontaneously achieved from an undercooled iron melt without any phenomenological parameter in the molecular dynamics (MD) simulation with 12 million atoms. The nucleation rate at the critical temperature is directly estimated from the atomistic configuration by cluster analysis to be of the order of 10 34  m −3  s −1 . Moreover, time evolution of grain size distribution during grain growth is obtained by the combination of Voronoi and cluster analyses. The grain growth exponent is estimated to be around 0.3 from the geometric average of the grain size distribution. Comprehensive understanding of kinetic properties during continuous processes is achieved in the large-scale MD simulation by utilizing the high parallel efficiency of a graphics processing unit (GPU), which is shedding light on the fundamental aspects of production processes of materials from the atomistic viewpoint.

[1]  C. Gandin,et al.  A coupled finite element-cellular automaton model for the prediction of dendritic grain structures in solidification processes , 1994 .

[2]  A. Karma,et al.  Phase-Field Simulation of Solidification , 2002 .

[3]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[4]  Mats Hillert,et al.  On the theory of normal and abnormal grain growth , 1965 .

[5]  D. Frenkel,et al.  Prediction of absolute crystal-nucleation rate in hard-sphere colloids , 2001, Nature.

[6]  T. Takaki.  Phase-field Modeling and Simulations of Dendrite Growth , 2014 .

[7]  Y. Shibuta,et al.  A Molecular Dynamics Study of the Energy and Structure of the Symmetric Tilt Boundary of Iron , 2008 .

[8]  Tomohiro Takaki,et al.  Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation , 2015, Scientific Reports.

[9]  A. Suiker,et al.  Nucleation, kinetics and morphology of displacive phase transformations in iron , 2013 .

[10]  M. Rappaz,et al.  A Pseudo-Front Tracking Technique for the Modelling of Solidification Microstructures in Multi-Component Alloys , 2002 .

[11]  Michael P. Anderson,et al.  Computer simulation of grain growth—IV. Anisotropic grain boundary energies , 1985 .

[12]  F. J. Humphreys,et al.  Recrystallization and Related Annealing Phenomena , 1995 .

[13]  James R. Morris,et al.  Quantitative parameter-free prediction of simulated crystal-nucleation times. , 2006, Physical review letters.

[14]  Kinetic details of nucleation in supercooled liquid Na: A simulation tracing study , 2010 .

[15]  Y. Shibuta,et al.  Accelerating Molecular Dynamics Simulation Performed on GPU , 2012 .

[16]  R. B. Potts.  Some generalized order-disorder transformations , 1952, Mathematical Proceedings of the Cambridge Philosophical Society.

[17]  J. Liu,et al.  Kinetic details of the nucleation in supercooled liquid metals , 2006 .

[18]  S. Glotzer,et al.  Formation of Transient Clusters on Nanoscopic Length Scales in a Simulated One-Component Supercooled Liquid , 2004 .

[19]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[20]  Kanae Oguchi,et al.  Large-scale Molecular Dynamics Study on Evolution of Grain Boundary Groove of Iron , 2012 .

[21]  I. Steinbach.  Phase-field models in materials science , 2009 .

[22]  Y. Shibuta,et al.  Large-scale Phase-field Studies of Three-dimensional Dendrite Competitive Growth at the Converging Grain Boundary during Directional Solidification of a Bicrystal Binary Alloy , 2016 .

[23]  Y. Shibuta,et al.  Two-dimensional phase-field study of competitive grain growth during directional solidification of polycrystalline binary alloy , 2016 .

[24]  A. Stukowski.  Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool , 2009 .

[25]  H. C. Andersen.  Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[26]  Won Tae Kim,et al.  Computer simulations of two-dimensional and three-dimensional ideal grain growth. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[27]  A. Stukowski.  Structure identification methods for atomistic simulations of crystalline materials , 2012, 1202.5005.

[28]  Y. Shibuta,et al.  Million-atom molecular dynamics simulation on spontaneous evolution of anisotropy in solid nucleus during solidification of iron , 2014 .

[29]  Eisuke Miyoshi,et al.  Validation of a novel higher-order multi-phase-field model for grain-growth simulations using anisotropic grain-boundary properties , 2016 .

[30]  D. Juric,et al.  A Front-Tracking Method for Dendritic Solidification , 1996 .

[31]  Y. Shibuta,et al.  Solidification in a Supercomputer: From Crystal Nuclei to Dendrite Assemblages , 2015 .

[32]  A. Godfrey,et al.  Some Monte Carlo studies of grain growth in a temperature gradient , 1995 .

[33]  James N Glosli,et al.  Beyond finite-size scaling in solidification simulations. , 2006, Physical review letters.

[34]  Yunzhi Wang,et al.  Grain growth in anisotropic systems: comparison of effects of energy and mobility , 2002 .

[35]  P. S. Sahni,et al.  Grain growth in two dimensions , 1983 .

[36]  Lennart Bergström,et al.  Pre-nucleation clusters as solute precursors in crystallisation. , 2014, Chemical Society reviews.

[37]  Hidehiro Onodera,et al.  Three-dimensional phase field simulation of the effect of anisotropy in grain-boundary mobility on growth kinetics and morphology of grain structure , 2007 .

[38]  T. Takaki,et al.  Unexpected selection of growing dendrites by very-large-scale phase-field simulation , 2013 .

[39]  K. Ohsasa,et al.  Three-dimensional Cellular Automaton Model for the Prediction of Microsegregation in Solidification Grain Structures , 2014 .

[40]  W. Kob.  Computer simulations of supercooled liquids and glasses , 1998, cond-mat/9809268.

[41]  Y. Shibuta,et al.  Submicrometer-scale molecular dynamics simulation of nucleation and solidification from undercooled melt: Linkage between empirical interpretation and atomistic nature , 2016 .

[42]  H. Pang,et al.  Relaxation, nucleation, and glass transition in supercooled liquid Cu , 2003 .

[43]  F. Qin,et al.  Molecular dynamics study of atomic transport properties in rapidly cooling liquid copper. , 2004, The Journal of chemical physics.

[44]  Long-Qing Chen.  Phase-Field Models for Microstructure Evolution , 2002 .

[45]  Y. Shibuta,et al.  Variational formulation and numerical accuracy of a quantitative phase-field model for binary alloy solidification with two-sided diffusion. , 2016, Physical review. E.

[46]  P. S. Sahni,et al.  Computer simulation of grain growth—I. Kinetics , 1984 .