Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning

Freitas, Rodrigo; Reed, Evan J.

doi:10.1038/s41467-020-16892-4

Title: Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning

Journal Article · 25 June 2020 · Nature Communications

DOI: https://doi.org/10.1038/s41467-020-16892-4 · OSTI ID:1635123

; Reed, Evan J.

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; NA0002007

OSTI ID:: 1635123

Alternate ID(s):: OSTI ID: 1647000; OSTI ID: 1673759

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 11; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (57)

Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods Cubuk, E. D.; Schoenholz, S. S.; Rieser, J. M. Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.108001	journal	March 2015
XX. On the velocity of solidification and viscosity of super-cooled liquids Wilson, Harold W. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 50, Issue 303 https://doi.org/10.1080/14786440009463908	journal	August 1900
Nonequilibrium free-energy calculations of fluids using LAMMPS Paula Leite, Rodolfo; de Koning, Maurice Computational Materials Science, Vol. 159 https://doi.org/10.1016/j.commatsci.2018.12.029	journal	March 2019
Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation de Koning, Maurice; Antonelli, A.; Yip, Sidney Physical Review Letters, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevLett.83.3973	journal	November 1999
Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling Rein ten Wolde, Pieter; Ruiz‐Montero, Maria J.; Frenkel, Daan The Journal of Chemical Physics, Vol. 104, Issue 24 https://doi.org/10.1063/1.471721	journal	June 1996
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134103	journal	April 2004
Physical Dynamics of Ice Crystal Growth Libbrecht, Kenneth G. Annual Review of Materials Research, Vol. 47, Issue 1 https://doi.org/10.1146/annurev-matsci-070616-124135	journal	July 2017
Effect of defects on molecular mobility in liquid water Sciortino, Francesco; Geiger, Alfons; Stanley, H. Eugene Nature, Vol. 354, Issue 6350 https://doi.org/10.1038/354218a0	journal	November 1991
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Foiles, S. M.; Baskes, M. I.; Daw, M. S. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.7983	journal	June 1986
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto Journal of Physics A: Mathematical and General, Vol. 39, Issue 19 https://doi.org/10.1088/0305-4470/39/19/S18	journal	April 2006
Surface Crystallization of Liquid Au-Si and Its Impact on Catalysis Panciera, Federico; Tersoff, Jerry; Gamalski, Andrew D. Advanced Materials, Vol. 31, Issue 5 https://doi.org/10.1002/adma.201806544	journal	December 2018
The Growth of Crystals and the Equilibrium Structure of their Surfaces Burton, W. K.; Cabrera, N.; Frank, F. C. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 243, Issue 866 https://doi.org/10.1098/rsta.1951.0006	journal	June 1951
A structural model for the solid-liquid interface in monatomic systems Spaepen, Frans Acta Metallurgica, Vol. 23, Issue 6 https://doi.org/10.1016/0001-6160(75)90056-5	journal	June 1975
Experimental test of kinetic theories for heterogeneous freezing in silicon Stolk, P. A.; Polman, A.; Sinke, W. C. Physical Review B, Vol. 47, Issue 1 https://doi.org/10.1103/PhysRevB.47.5	journal	January 1993
Robust structural identification via polyhedral template matching Larsen, Peter Mahler; Schmidt, Søren; Schiøtz, Jakob Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 5 https://doi.org/10.1088/0965-0393/24/5/055007	journal	May 2016
Computer Simulations of Dislocations Bulatov, Vasily; Cai, Wei Oxford University Press https://doi.org/10.1093/oso/9780198526148.001.0001	book	November 2006
LIBSVM: A library for support vector machines Chang, Chih-Chung; Lin, Chih-Jen ACM Transactions on Intelligent Systems and Technology, Vol. 2, Issue 3 https://doi.org/10.1145/1961189.1961199	journal	April 2011
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface Freitas, Rodrigo; Frolov, Timofey; Asta, Mark Physical Review B, Vol. 95, Issue 15 https://doi.org/10.1103/PhysRevB.95.155444	journal	April 2017
Layering of a liquid metal in contact with a hard wall Huisman, Willem Jan; Peters, Joost F.; Zwanenburg, Michel J. Nature, Vol. 390, Issue 6658 https://doi.org/10.1038/37069	journal	November 1997
Clusters of polyhedra in spherical confinement Teich, Erin G.; van Anders, Greg; Klotsa, Daphne Proceedings of the National Academy of Sciences, Vol. 113, Issue 6 https://doi.org/10.1073/pnas.1524875113	journal	January 2016
Physics of Crystal Growth Pimpinelli, Alberto; Villain, Jacques Cambridge University Press https://doi.org/10.1017/CBO9780511622526	book	January 2010
Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires Oh, S. H.; Chisholm, M. F.; Kauffmann, Y. Science, Vol. 330, Issue 6003 https://doi.org/10.1126/science.1190596	journal	October 2010
Solidification kinetics of pulsed laser melted silicon based on thermodynamic considerations Galvin, G. J.; Mayer, J. W.; Peercy, P. S. Applied Physics Letters, Vol. 46, Issue 7 https://doi.org/10.1063/1.95514	journal	April 1985
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Computational Analysis Methods in Atomistic Modeling of Crystals Stukowski, Alexander JOM, Vol. 66, Issue 3 https://doi.org/10.1007/s11837-013-0827-5	journal	December 2013
Atomistic computation of liquid diffusivity, solid-liquid interfacial free energy, and kinetic coefficient in Au and Ag Hoyt, J. J.; Asta, Mark Physical Review B, Vol. 65, Issue 21 https://doi.org/10.1103/PhysRevB.65.214106	journal	June 2002
Crystal growth mechanisms of silicon during melt growth processes Fujiwara, K.; Koizumi, H.; Nozawa, K. Extended Abstracts of the 2012 International Conference on Solid State Devices and Materials https://doi.org/10.7567/SSDM.2012.H-2-1	conference	September 2012
Computer simulation of local order in condensed phases of silicon Stillinger, Frank H.; Weber, Thomas A. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5262	journal	April 1985
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Automated identification and indexing of dislocations in crystal interfaces Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8 https://doi.org/10.1088/0965-0393/20/8/085007	journal	October 2012
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967775	journal	November 2016
Amorphous silicon exhibits a glass transition Hedler, André; Klaumünzer, Siegfried Ludwig; Wesch, Werner Nature Materials, Vol. 3, Issue 11 https://doi.org/10.1038/nmat1241	journal	October 2004
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Computer Simulation of Liquids Allen, Michael P.; Tildesley, Dominic J. https://doi.org/10.1093/oso/9780198803195.001.0001	book	June 2017
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions Schneider, T.; Stoll, E. Physical Review B, Vol. 17, Issue 3 https://doi.org/10.1103/PhysRevB.17.1302	journal	February 1978
Complex Geometric Structure of a Simple Solid-Liquid Interface: GaN(0001)-Ga de Jong, A. E. F.; Vonk, V.; Boćkowski, M. Physical Review Letters, Vol. 124, Issue 8 https://doi.org/10.1103/PhysRevLett.124.086101	journal	February 2020
Structural Order in Liquids Induced by Interfaces with Crystals Kaplan, Wayne D.; Kauffmann, Yaron Annual Review of Materials Research, Vol. 36, Issue 1 https://doi.org/10.1146/annurev.matsci.36.020105.104035	journal	August 2006
Liquid–liquid phase transition in supercooled silicon Sastry, Srikanth; Austen Angell, C. Nature Materials, Vol. 2, Issue 11 https://doi.org/10.1038/nmat994	journal	October 2003
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data Stukowski, Alexander; Albe, Karsten Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085001	journal	September 2010
The mechanism of the ultrafast crystal growth of pure metals from their melts Sun, Gang; Xu, Jenny; Harrowell, Peter Nature Materials, Vol. 17, Issue 10 https://doi.org/10.1038/s41563-018-0174-6	journal	September 2018
A structural approach to relaxation in glassy liquids Schoenholz, S. S.; Cubuk, E. D.; Sussman, D. M. Nature Physics, Vol. 12, Issue 5 https://doi.org/10.1038/nphys3644	journal	February 2016
Nonequilibrium free-energy calculation of solids using LAMMPS Freitas, Rodrigo; Asta, Mark; de Koning, Maurice Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.10.050	journal	February 2016
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Daw, Murray S.; Baskes, M. I. Physical Review B, Vol. 29, Issue 12 https://doi.org/10.1103/PhysRevB.29.6443	journal	June 1984
Structural transformation in supercooled water controls the crystallization rate of ice Moore, Emily B.; Molinero, Valeria Nature, Vol. 479, Issue 7374 https://doi.org/10.1038/nature10586	journal	November 2011
Self- and foreign-atom diffusion in semiconductor isotope heterostructures. II. Experimental results for silicon Bracht, H.; Silvestri, H. H.; Sharp, I. D. Physical Review B, Vol. 75, Issue 3 https://doi.org/10.1103/PhysRevB.75.035211	journal	January 2007
Einstein crystal as a reference system in free energy estimation using adiabatic switching de Koning, M.; Antonelli, A. Physical Review E, Vol. 53, Issue 1 https://doi.org/10.1103/PhysRevE.53.465	journal	January 1996
Matplotlib: A 2D Graphics Environment Hunter, John D. Computing in Science & Engineering, Vol. 9, Issue 3 https://doi.org/10.1109/MCSE.2007.55	journal	January 2007
New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres Frenkel, Daan; Ladd, Anthony J. C. The Journal of Chemical Physics, Vol. 81, Issue 7 https://doi.org/10.1063/1.448024	journal	October 1984
Ice is born in low-mobility regions of supercooled liquid water Fitzner, Martin; Sosso, Gabriele C.; Cox, Stephen J. Proceedings of the National Academy of Sciences, Vol. 116, Issue 6 https://doi.org/10.1073/pnas.1817135116	journal	January 2019
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
Solidification microstructures and solid-state parallels: Recent developments, future directions Asta, M.; Beckermann, C.; Karma, A. Acta Materialia, Vol. 57, Issue 4 https://doi.org/10.1016/j.actamat.2008.10.020	journal	February 2009
Machine learning determination of atomic dynamics at grain boundaries Sharp, Tristan A.; Thomas, Spencer L.; Cubuk, Ekin D. Proceedings of the National Academy of Sciences, Vol. 115, Issue 43 https://doi.org/10.1073/pnas.1807176115	journal	October 2018
Liquid Order at the Interface of KDP Crystals with Water: Evidence for Icelike Layers Reedijk, M. F.; Arsic, J.; Hollander, F. F. A. Physical Review Letters, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevLett.90.066103	journal	February 2003
Ordered Liquid Aluminum at the Interface with Sapphire Oh, S. H. Science, Vol. 310, Issue 5748 https://doi.org/10.1126/science.1118611	journal	October 2005
Silicon-wall interfacial free energy via thermodynamics integration Shou, Wan; Pan, Heng The Journal of Chemical Physics, Vol. 145, Issue 18 https://doi.org/10.1063/1.4966975	journal	November 2016
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007

Similar Records

Data-centric framework for crystal structure identification in atomistic simulations using machine learning

Journal Article · 2022 · Physical Review Materials · OSTI ID:1980344

Chung, Heejung W.; Freitas, Rodrigo; Cheon, Gowoon; +1 more

Liquid to crystal Si growth simulation using machine learning force field

Journal Article · 2020 · Journal of Chemical Physics · OSTI ID:1829057

Miao, Ling; Wang, Lin-Wang

Crystallization of the P₃Sn₄ Phase upon Cooling P₂Sn₅ Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

Journal Article · 2021 · Journal of Physical Chemistry. C · OSTI ID:1765704

Zhang, Chao; Sun, Yang; Wang, Hai-Di; +4 more

Title: Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning

Citation Formats

References (57)

Similar Records

Related Subjects