Molecular dynamics simulation of phase competition in terbium

Song, H.; Mendelev, M. I.

doi:10.1063/1.5054008

Title: Molecular dynamics simulation of phase competition in terbium

Journal Article · Wed Dec 26 00:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5054008· OSTI ID:1492437

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

Ames Lab., Ames, IA (United States). Division of Materials Sciences and Engineering

The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of the phase competition between the hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) phases during the solidification of pure Tb. We found that the liquid supercooled below the hcp melting temperature has both bcc and hcp/fcc nuclei, but only the bcc nuclei grow such that the liquid always solidifies into the bcc phase, even at temperatures where the hcp phase is more stable. The hcp phase can only form in the last liquid droplet or at the bcc grain boundaries. Depending on the bcc grain orientations, the hcp phase jammed between the bcc grains either completely disappears or slowly grows via a solid-state massive transformation mechanism. Once the hcp phase becomes large enough, the stresses associated with its appearance can trigger a martensitic transformation. Yet, not the entire bcc phase is consumed by the martensitic transformation and the remaining bcc phase is transformed into the hcp phase via the solid-state massive transformation mechanism. If the supercooling is too large, the nucleation becomes almost barrier free and the liquid solidifies into a structure consisting of ultra-fine hcp and bcc grains after which the bcc phase quickly disappears.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1492437

Report Number(s):: IS-J 9852

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 24; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

References (41)

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
Microstructural and Crystallographic Characterization of Multiphase Al<SUB>62</SUB>Ti<SUB>10</SUB>V<SUB>28</SUB> Alloy Chang, Woong-Seong; Muddle, B. C. Materials Transactions, JIM, Vol. 39, Issue 9 https://doi.org/10.2320/matertrans1989.39.975	journal	January 1998
Nucleation and growth of magnetite from solution Baumgartner, Jens; Dey, Archan; Bomans, Paul H. H. Nature Materials, Vol. 12, Issue 4 https://doi.org/10.1038/nmat3558	journal	February 2013
Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential Ackland, G. J.; Bacon, D. J.; Calder, A. F. Philosophical Magazine A, Vol. 75, Issue 3 https://doi.org/10.1080/01418619708207198	journal	March 1997
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
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
Molecular dynamics investigation of the size effect upon the β → α transformation in Zr nanocrystals Dolgusheva, E. B.; Trubitsin, V. Yu. Physics of the Solid State, Vol. 51, Issue 12 https://doi.org/10.1134/s1063783409120129	journal	December 2009
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
Metastable Phase Transformation in Ti-5Ta-2Nb Alloy and 304L Austenitic Stainless Steel under Explosive Cladding Conditions Sudha, C.; Prasanthi, T. N.; Paul, V. Thomas Metallurgical and Materials Transactions A, Vol. 43, Issue 10 https://doi.org/10.1007/s11661-012-1198-1	journal	June 2012
Displacive processes in systems with bcc parent lattice Paidar, V. Progress in Materials Science, Vol. 56, Issue 6 https://doi.org/10.1016/j.pmatsci.2011.01.009	journal	August 2011
Study of size effects in structural transformations of bcc Zr films by molecular-dynamics simulation Dolgusheva, E. B.; Trubitsin, V. Yu. Computational Materials Science, Vol. 84 https://doi.org/10.1016/j.commatsci.2013.11.051	journal	March 2014
Phase selection during solidification of liquid magnesium via ab initio molecular dynamics simulations Debela, Tekalign T.; Wang, X. D.; Cao, Q. P. Journal of Applied Physics, Vol. 117, Issue 11 https://doi.org/10.1063/1.4914414	journal	March 2015
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
Appearance of metastable B2 phase during solidification of Ni ₅₀ Zr ₅₀ alloy: electrostatic levitation and molecular dynamics simulation studies Quirinale, D. G.; Rustan, G. E.; Wilson, S. R. Journal of Physics: Condensed Matter, Vol. 27, Issue 8 https://doi.org/10.1088/0953-8984/27/8/085004	journal	February 2015
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
Formation and Evolution of Metastable bcc Phase during Solidification of Liquid Ag: A Molecular Dynamics Simulation Study Tian, Ze-An; Liu, Rang-Su; Zheng, Cai-Xing The Journal of Physical Chemistry A, Vol. 112, Issue 48 https://doi.org/10.1021/jp804836b	journal	December 2008
Angular distortive matrices of phase transitions in the fcc–bcc–hcp system Cayron, Cyril Acta Materialia, Vol. 111 https://doi.org/10.1016/j.actamat.2016.01.075	journal	June 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
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
Barrier-Free Nucleation at Grain-Boundary Triple Junctions During Solid-State Phase Transformations Song, Huajing; Hoyt, Jeffrey J. Physical Review Letters, Vol. 117, Issue 23 https://doi.org/10.1103/physrevlett.117.238001	journal	November 2016
Beamline electrostatic levitator for in situ high energy x-ray diffraction studies of levitated solids and liquids Gangopadhyay, A. K.; Lee, G. W.; Kelton, K. F. Review of Scientific Instruments, Vol. 76, Issue 7 https://doi.org/10.1063/1.1932447	journal	July 2005
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
Molecular dynamics simulation of the solid-liquid interface migration in terbium Mendelev, M. I.; Zhang, F.; Song, H. The Journal of Chemical Physics, Vol. 148, Issue 21 https://doi.org/10.1063/1.5026922	journal	June 2018
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
A molecular dynamics study of the fcc→bcc transformation at fault intersections Sinclair, C. W.; Hoagland, R. G. Acta Materialia, Vol. 56, Issue 16 https://doi.org/10.1016/j.actamat.2008.04.043	journal	September 2008
Ice nucleation at the nanoscale probes no man’s land of water Li, Tianshu; Donadio, Davide; Galli, Giulia Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2918	journal	May 2013
A molecular dynamics simulation study of the velocities, mobility and activation energy of an austenite–ferrite interface in pure Fe Song, H.; Hoyt, J. J. Acta Materialia, Vol. 60, Issue 10 https://doi.org/10.1016/j.actamat.2012.04.023	journal	June 2012
Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts Wen, Dadong; Deng, Yonghe; Liu, Jian Computational Materials Science, Vol. 140 https://doi.org/10.1016/j.commatsci.2017.07.040	journal	December 2017
Atomistic simulation of martensitic transformations in zirconium nanoclusters Smith, Richard Whiting Computational Condensed Matter, Vol. 13 https://doi.org/10.1016/j.cocom.2017.08.006	journal	December 2017
An atomistic simulation study of the migration of an austenite–ferrite interface in pure Fe Song, H.; Hoyt, J. J. Acta Materialia, Vol. 61, Issue 4 https://doi.org/10.1016/j.actamat.2012.10.028	journal	February 2013
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
Composition and non-equilibrium crystallization in partially devitrified co-rich soft magnetic nanocomposite alloys Ohodnicki, P. R.; Qin, Y. L.; Laughlin, D. E. Acta Materialia, Vol. 57, Issue 1 https://doi.org/10.1016/j.actamat.2008.08.051	journal	January 2009
Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium Xiao, Shifang; Wei, Mingzhi; Hu, Wangyu International Journal of Materials Research, Vol. 99, Issue 6 https://doi.org/10.3139/146.101677	journal	June 2008
Temperature-induced hcp-bcc phase transformation in zirconium: A lattice and molecular-dynamics study based on an N -body potential Willaime, François; Massobrio, Carlo Physical Review Letters, Vol. 63, Issue 20 https://doi.org/10.1103/physrevlett.63.2244	journal	November 1989
A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations Song, H.; Hoyt, J. J. Computational Materials Science, Vol. 117 https://doi.org/10.1016/j.commatsci.2016.01.027	journal	May 2016
Critical stress for the bcc–hcp martensite nucleation in Ti–6.25at.%Ta and Ti–6.25at.%Nb alloys Ojha, A.; Sehitoglu, H. Computational Materials Science, Vol. 111 https://doi.org/10.1016/j.commatsci.2015.08.050	journal	January 2016
Three-dimensional alpha shapes Edelsbrunner, Herbert; Mücke, Ernst P. ACM Transactions on Graphics, Vol. 13, Issue 1 https://doi.org/10.1145/174462.156635	journal	January 1994
Three-dimensional alpha shapes Edelsbrunner, Herbert; Mücke, Ernst P. Proceedings of the 1992 workshop on Volume visualization - VVS '92 https://doi.org/10.1145/147130.147153	conference	January 1992
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
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

Cited By (1)

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 the solid-liquid interface migration in terbium

Journal Article · Tue Jun 05 00:00:00 EDT 2018 · Journal of Chemical Physics · OSTI ID:1492437

Mendelev, M. I.; Zhang, F.; Song, H.; +3 more

Metastable–solid phase diagrams derived from polymorphic solidification kinetics

Journal Article · Mon Feb 22 00:00:00 EST 2021 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1492437

Sadigh, Babak; Zepeda-Ruiz, Luis; Belof, Jonathan L.

Nucleation of metastable bcc intermediates

Technical Report · Mon Feb 12 00:00:00 EST 2018 · OSTI ID:1492437

Belof, Jonthan L.

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
supercooling
polycrystalline material
molecular dynamics
phase transitions
solidification process

Title: Molecular dynamics simulation of phase competition in terbium

Citation Formats

References (41)

Cited By (1)

Similar Records

Related Subjects