Molecular dynamics simulation of the solid-liquid interface migration in terbium

Mendelev, M. I.; Zhang, F.; Song, H.; Sun, Y.; Wang, C. Z.; Ho, K. M.

doi:10.1063/1.5026922

Title: Molecular dynamics simulation of the solid-liquid interface migration in terbium

Journal Article · 04 June 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5026922 · OSTI ID:1557788

Mendelev, M. I. ^[1]; Zhang, F. ^[1]; Song, H. ^[1];

^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)

In this work, we developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. Finally, this bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1557788

Report Number(s):: IS-J--9698

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 148; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (54)

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
Kinetics and Mechanisms of Isothermal Devitrification in Amorphous Cu50Zr50 Cullinan, Tim; Kalay, Ilkay; Kalay, Y. Eren Metallurgical and Materials Transactions A, Vol. 46, Issue 2 https://doi.org/10.1007/s11661-014-2661-y	journal	December 2014
Observation and kinetic analysis of a metastable b.c.c. phase in rapidly solidified Ni9at.%Zr and Ni8at.%Zr1at.%X alloys Ghosh, G. Materials Science and Engineering: A, Vol. 189, Issue 1-2 https://doi.org/10.1016/0921-5093(94)90425-1	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Bulk liquid undercooling and nucleation in gold Wilde, G.; Sebright, J.; Perepezko, J. Acta Materialia, Vol. 54, Issue 18 https://doi.org/10.1016/j.actamat.2006.06.007	journal	October 2006
Crystalline nucleation in undercooled liquid nickel Filipponi, A.; Di Cicco, A.; De Panfilis, S. Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.10.076	journal	February 2017
Microstructure evolution and metastable phase formation in undercooled Fe–30 at.% Co melt Li, Mingjun; Lin, Xin; Song, Guangsheng Materials Science and Engineering: A, Vol. 268, Issue 1-2 https://doi.org/10.1016/s0921-5093(99)00076-3	journal	August 1999
Prediction of absolute crystal-nucleation rate in hard-sphere colloids Auer, Stefan; Frenkel, Daan Nature, Vol. 409, Issue 6823 https://doi.org/10.1038/35059035	journal	February 2001
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Diffuse interface analysis of crystal nucleation in hard-sphere liquid Gránásy, László; Pusztai, Tamás The Journal of Chemical Physics, Vol. 117, Issue 22 https://doi.org/10.1063/1.1519862	journal	December 2002
Elastic constants of terbium between 78 and 300 K Salama, K.; Brotzen, F. R.; Donoho, P. L. Journal of Applied Physics, Vol. 43, Issue 8 https://doi.org/10.1063/1.1661702	journal	August 1972
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Crystallization of fcc (111) and (100) crystal‐melt interfaces: A comparison by molecular dynamics for the Lennard‐Jones system Burke, E.; Broughton, J. Q.; Gilmer, G. H. The Journal of Chemical Physics, Vol. 89, Issue 2 https://doi.org/10.1063/1.455254	journal	July 1988
Solid-liquid interface free energies of pure bcc metals and B2 phases Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 142, Issue 13 https://doi.org/10.1063/1.4916741	journal	April 2015
A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals Wilson, S. R.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 144, Issue 14 https://doi.org/10.1063/1.4946032	journal	April 2016
Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium Mendelev, M. I.; Underwood, T. L.; Ackland, G. J. The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964654	journal	October 2016
Development of an interatomic potential for the simulation of phase transformations in zirconium Mendelev, M. I.; Ackland, G. J. Philosophical Magazine Letters, Vol. 87, Issue 5 https://doi.org/10.1080/09500830701191393	journal	May 2007
Development of new interatomic potentials appropriate for crystalline and liquid iron Mendelev, M. I.; Han, S.; Srolovitz, D. J. Philosophical Magazine, Vol. 83, Issue 35 https://doi.org/10.1080/14786430310001613264	journal	December 2003
Molecular dynamics simulations of the crystal–melt interfacial free energy and mobility in Mo and V Hoyt, J. J.; Asta, M.; Sun, D. Y. Philosophical Magazine, Vol. 86, Issue 24 https://doi.org/10.1080/14786430500156625	journal	August 2006
Structure of liquid Al and Al ₆₇ Mg ₃₃ alloy: comparison between experiment and simulation Kramer, M. J.; Mendelev, M. I.; Asta, M. Philosophical Magazine, Vol. 94, Issue 17 https://doi.org/10.1080/14786435.2014.886786	journal	May 2014
Metastable materials solidified from undercooled melts Herlach, Dieter M. Journal of Physics: Condensed Matter, Vol. 13, Issue 34 https://doi.org/10.1088/0953-8984/13/34/317	journal	August 2001
Crystallization of weakly charged colloidal spheres: a numerical study Auer, Stefan; Frenkel, Daan Journal of Physics: Condensed Matter, Vol. 14, Issue 33 https://doi.org/10.1088/0953-8984/14/33/308	journal	August 2002
Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations Monk, J.; Yang, Y.; Mendelev, M. I. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015004	journal	December 2009
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
Molecular-dynamics study of solid–liquid interface migration in fcc metals Mendelev, M. I.; Rahman, M. J.; Hoyt, J. J. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7 https://doi.org/10.1088/0965-0393/18/7/074002	journal	September 2010
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
EAM potential for magnesium from quantum mechanical forces Liu, Xiang-Yang; Adams, James B.; Ercolessi, Furio Modelling and Simulation in Materials Science and Engineering, Vol. 4, Issue 3 https://doi.org/10.1088/0965-0393/4/3/004	journal	May 1996
A general kinetic theory of liquids I. The molecular distribution functions Born, Nax; Green, H. S. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 188, Issue 1012, p. 10-18 https://doi.org/10.1098/rspa.1946.0093	journal	December 1946
Crystal-melt interfacial free energies and mobilities in fcc and bcc Fe Sun, D. Y.; Asta, M.; Hoyt, J. J. Physical Review B, Vol. 69, Issue 17 https://doi.org/10.1103/PhysRevB.69.174103	journal	May 2004
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
Atomic volumes of rare-earth metals under pressures to 40 GPa and above Grosshans, W. A.; Holzapfel, W. B. Physical Review B, Vol. 45, Issue 10 https://doi.org/10.1103/physrevb.45.5171	journal	March 1992
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum Sturgeon, Jess B.; Laird, Brian B. Physical Review B, Vol. 62, Issue 22 https://doi.org/10.1103/physrevb.62.14720	journal	December 2000
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
Determination of alloy interatomic potentials from liquid-state diffraction data Mendelev, M. I.; Srolovitz, D. J. Physical Review B, Vol. 66, Issue 1 https://doi.org/10.1103/physrevb.66.014205	journal	July 2002
Crystal-melt interfacial free energies in metals: fcc versus bcc Sun, D. Y.; Asta, M.; Hoyt, J. J. Physical Review B, Vol. 69, Issue 2 https://doi.org/10.1103/physrevb.69.020102	journal	January 2004
Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg Sun, D. Y.; Mendelev, M. I.; Becker, C. A. Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/physrevb.73.024116	journal	January 2006
Molecular dynamics calculations of the crystal-melt interfacial mobility for hexagonal close-packed Mg Xia, Z. G.; Sun, D. Y.; Asta, M. Physical Review B, Vol. 75, Issue 1 https://doi.org/10.1103/physrevb.75.012103	journal	January 2007
Nucleation Barriers for the Liquid-To-Crystal Transition in Ni: Experiment and Simulation Bokeloh, J.; Rozas, R. E.; Horbach, J. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/physrevlett.107.145701	journal	September 2011
bcc Symmetry in the Crystal-Melt Interface of Lennard-Jones Fluids Examined through Density Functional Theory Shen, Yu Chen; Oxtoby, David W. Physical Review Letters, Vol. 77, Issue 17 https://doi.org/10.1103/physrevlett.77.3585	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Direct Determination of Metastable Phase Diagram by Synchrotron Radiation Experiments on Undercooled Metallic Melts Notthoff, C.; Feuerbacher, B.; Franz, H. Physical Review Letters, Vol. 86, Issue 6 https://doi.org/10.1103/physrevlett.86.1038	journal	February 2001
Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy Hoyt, J. J.; Asta, Mark; Karma, Alain Physical Review Letters, Vol. 86, Issue 24 https://doi.org/10.1103/physrevlett.86.5530	journal	June 2001
Direct Determination of Metastable Phase Diagram by Synchrotron Radiation Experiments on Undercooled Metallic Melts Feuerbacher, B.; Franz, H.; Herlach, D. M. The American Physical Society https://doi.org/10.17877/de290r-12241	text	January 2001
Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy Asta, Mark; Hoyt, J. J.; Karma, Alain The American Physical Society https://doi.org/10.17877/de290r-12639	text	January 2001
Atomic volumes of rare-earth metals under pressures to 40 GPa and above Grosshans, W. A.; Holzapfel, W. B. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2017-07904	text	January 1992
Direct Determination of Metastable Phase Diagram by Synchrotron Radiation Experiments on Undercooled Metallic Melts Notthoff, C.; Feuerbacher, B.; Franz, H. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2017-08897	text	January 2001
Robust Structural Identification via Polyhedral Template Matching Larsen, Peter Mahler; Schmidt, Søren; Schiøtz, Jakob arXiv https://doi.org/10.48550/arxiv.1603.05143	text	January 2016
Adjusting the melting point of a model system via Gibbs-Duhem integration: application to a model of Aluminum Sturgeon, Jess B.; Laird, Brian. B. arXiv https://doi.org/10.48550/arxiv.cond-mat/0006390	text	January 2000

Cited By (2)

Molecular dynamics simulation of phase competition in terbium Song, H.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5054008	journal	December 2018
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys Mendelev, M. I.; Sun, Y.; Zhang, F. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5131500	journal	December 2019

Similar Records

Molecular dynamics simulation of phase competition in terbium

Journal Article · 2018 · Journal of Chemical Physics · OSTI ID:1492437

Song, H.; Mendelev, M. I.

Phase diagram of power law and Lennard-Jones systems: Crystal phases

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:1166922

Travesset, Alex

Phase diagram of power law and Lennard-Jones systems: Crystal phases

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:22310761

Travesset, Alex

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Molecular dynamics simulation of the solid-liquid interface migration in terbium

Citation Formats

References (54)

Cited By (2)

Similar Records

Related Subjects