Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Wilson, S. R.; Mendelev, M. I.

doi:10.1080/14786435.2014.995742

Title: Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Journal Article · Thu Jan 08 00:00:00 EST 2015 · Philosophical Magazine (2003, Print)

DOI:https://doi.org/10.1080/14786435.2014.995742· OSTI ID:1239832

Wilson, S. R. ^[1]; Mendelev, M. I. ^[1]

Ames Lab., Ames, IA (United States)

Solid–liquid interface (SLI) properties of the Ni–Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni–Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni_50.0Zr_50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni_50.0Zr_50.0alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in both the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni–Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1239832

Report Number(s):: IS-J 8908

Journal Information:: Philosophical Magazine (2003, Print), Vol. 95, Issue 2; ISSN 1478-6435

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 52 works

Citation information provided by
Web of Science

References (32)

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
Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy Becker, C. A.; Olmsted, D. L.; Asta, M. Physical Review B, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevB.79.054109	journal	February 2009
Atomistic modeling of interfaces and their impact on microstructure and properties Mishin, Y.; Asta, M.; Li, Ju Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.049	journal	February 2010
Atomistic and continuum modeling of dendritic solidification Hoyt, J. Materials Science and Engineering: R: Reports, Vol. 41, Issue 6 https://doi.org/10.1016/S0927-796X(03)00036-6	journal	September 2003
Molecular-dynamics computer simulation of crystal growth and melting in Al ₅₀ Ni ₅₀ Kerrache, A.; Horbach, J.; Binder, K. EPL (Europhysics Letters), Vol. 81, Issue 5 https://doi.org/10.1209/0295-5075/81/58001	journal	February 2008
Anomalously slow crystal growth of the glass-forming alloy CuZr Tang, Chunguang; Harrowell, Peter Nature Materials, Vol. 12, Issue 6 https://doi.org/10.1038/nmat3631	journal	April 2013
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
A simple empirical N -body potential for transition metals Finnis, M. W.; Sinclair, J. E. Philosophical Magazine A, Vol. 50, Issue 1 https://doi.org/10.1080/01418618408244210	journal	July 1984
Structure of the amorphous, massive-metallic-glass forming ${Ni}_{25} {Zr}_{60} {Al}_{15}$ alloy from molecular dynamics simulations Guerdane, M.; Teichler, H. Physical Review B, Vol. 65, Issue 1 https://doi.org/10.1103/PhysRevB.65.014203	journal	December 2001
Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr ₂ alloy Mendelev, M. I.; Kramer, M. J.; Hao, S. G. Philosophical Magazine, Vol. 92, Issue 35 https://doi.org/10.1080/14786435.2012.712220	journal	July 2012
Experimental and ab initio structural studies of liquid ${Zr}_{2} Ni$ Hao, S. G.; Kramer, M. J.; Wang, C. Z. Physical Review B, Vol. 79, Issue 10 https://doi.org/10.1103/PhysRevB.79.104206	journal	March 2009
Phase Stability and Transformations in the Zr2Ni x Cu1−x Amorphous System Kramer, M. J.; Xu, Min; Ye, Y. Y. Metallurgical and Materials Transactions A, Vol. 39, Issue 8 https://doi.org/10.1007/s11661-007-9309-0	journal	September 2007
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
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
Crystallization Rates of a Lennard-Jones Liquid Broughton, J. Q.; Gilmer, G. H.; Jackson, K. A. Physical Review Letters, Vol. 49, Issue 20 https://doi.org/10.1103/PhysRevLett.49.1496	journal	November 1982
Molecular dynamics simulation of solidification and devitrification in a one-component system Mendelev, M. I. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 4 https://doi.org/10.1088/0965-0393/20/4/045014	journal	May 2012
Local Atomic Order in the Melt and Solid-Liquid Interface Effect on the Growth Kinetics in a Metallic Alloy Model Guerdane, M.; Teichler, H.; Nestler, B. Physical Review Letters, Vol. 110, Issue 8 https://doi.org/10.1103/PhysRevLett.110.086105	journal	February 2013
Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations Buta, Dorel; Asta, Mark; Hoyt, Jeffrey J. The Journal of Chemical Physics, Vol. 127, Issue 7 https://doi.org/10.1063/1.2754682	journal	August 2007
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
Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations Asta, M.; Hoyt, J. J.; Karma, A. Physical Review B, Vol. 66, Issue 10 https://doi.org/10.1103/PhysRevB.66.100101	journal	September 2002
Atomistic Underpinnings for Orientation Selection in Alloy Dendritic Growth Becker, C. A.; Olmsted, D.; Asta, M. Physical Review Letters, Vol. 98, Issue 12 https://doi.org/10.1103/PhysRevLett.98.125701	journal	March 2007
Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations Amini, Majeed; Laird, Brian B. Physical Review B, Vol. 78, Issue 14 https://doi.org/10.1103/PhysRevB.78.144112	journal	October 2008
A molecular dynamics simulation study of the crystal–melt interfacial free energy and its anisotropy in the Cu–Ag–Au ternary system Potter, A. A.; Hoyt, J. J. Journal of Crystal Growth, Vol. 327, Issue 1 https://doi.org/10.1016/j.jcrysgro.2011.05.015	journal	July 2011
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
Correlation functions in the capillary wave model of the liquid–vapor interface Bedeaux, Dick; Weeks, John D. The Journal of Chemical Physics, Vol. 82, Issue 2 https://doi.org/10.1063/1.448474	journal	January 1985
Symmetrized multipole analysis of orientational distributions Kara, M.; Kurki-Suonio, K. Acta Crystallographica Section A, Vol. 37, Issue 2 https://doi.org/10.1107/S0567739481000491	journal	March 1981
Formation of Crystal Nuclei in Liquid Metals Turnbull, D. Journal of Applied Physics, Vol. 21, Issue 10 https://doi.org/10.1063/1.1699435	journal	October 1950
The free energy of the crystal-melt interface from the radial distribution function Ewing, R. H. Journal of Crystal Growth, Vol. 11, Issue 3 https://doi.org/10.1016/0022-0248(71)90088-1	journal	December 1971
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
A universal scaling law for atomic diffusion in condensed matter Dzugutov, Mikhail Nature, Vol. 381, Issue 6578 https://doi.org/10.1038/381137a0	journal	May 1996
Experimental study and thermodynamic re-assessment of the Ni–Zr system Wang, Na; Li, Changrong; Du, Zhenmin Calphad, Vol. 31, Issue 4 https://doi.org/10.1016/j.calphad.2007.07.001	journal	December 2007
Thermodynamic properties and phase equilibria in the nickel–zirconium system. The liquid to amorphous state transition Zaitsev, A. I.; Zaitseva, N. E.; Shakhpazov, E. Kh. Phys. Chem. Chem. Phys., Vol. 4, Issue 24 https://doi.org/10.1039/b201036b	journal	January 2002

Cited By (14)

Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling Kromik, Andreas; Levchenko, Elena V.; Massobrio, Carlo Advanced Theory and Simulations, Vol. 1, Issue 12 https://doi.org/10.1002/adts.201800109	journal	September 2018
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep Reddy, K. Vijay; Pal, Snehanshu Journal of Molecular Modeling, Vol. 24, Issue 4 https://doi.org/10.1007/s00894-018-3616-9	journal	March 2018
Zr segregation in Ni–Zr alloy: implication on deformation mechanism during shear loading and bending creep Pal, Snehanshu; Vijay Reddy, K.; Spearot, Douglas E. Journal of Materials Science, Vol. 55, Issue 14 https://doi.org/10.1007/s10853-020-04411-1	journal	February 2020
Effect of temperature and stress on creep behavior of ultrafine grained nanocrystalline Ni-3 at% Zr alloy Meraj, Md.; Pal, Snehanshu Metals and Materials International, Vol. 23, Issue 2 https://doi.org/10.1007/s12540-017-6144-8	journal	February 2017
Influence of Stress on Creep Behavior of Ni60Zr40 Glass-Reinforced Ni Nanocomposite Investigated by Atomistic Simulations Pal, Snehanshu; Meraj, Md.; Mishra, Srishti Transactions of the Indian Institute of Metals, Vol. 72, Issue 10 https://doi.org/10.1007/s12666-019-01755-4	journal	June 2019
Curie-Weiss behavior of liquid structure and ideal glass state Ryu, C. W.; Dmowski, W.; Kelton, K. F. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-54758-y	journal	December 2019
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
Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen Journal of Applied Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.4953676	journal	June 2016
Stress-induced solid-state amorphization of nanocrystalline Ni and NiZr investigated by atomistic simulations Meraj, Md.; Deng, Chuang; Pal, Snehanshu Journal of Applied Physics, Vol. 123, Issue 4 https://doi.org/10.1063/1.5012960	journal	January 2018
Polytetrahedral structure and glass-forming ability of simulated Ni–Zr alloys Klumov, B. A.; Ryltsev, R. E.; Chtchelkatchev, N. M. The Journal of Chemical Physics, Vol. 149, Issue 13 https://doi.org/10.1063/1.5041325	journal	October 2018
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation Sun, Yang; Zhang, Feng; Song, Huajing The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5048781	journal	November 2018
Dynamic formation and destruction process of stacking fault tetrahedra in single-crystal Ni during nanoscale cryo-rolling Reddy, K. Vijay; Pal, Snehanshu Philosophical Magazine Letters, Vol. 99, Issue 7 https://doi.org/10.1080/09500839.2019.1667545	journal	July 2019
Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale Nejat Pishkenari, Hossein; Yousefi, Fartash Samie; Taghibakhshi, Ali Materials Research Express, Vol. 6, Issue 1 https://doi.org/10.1088/2053-1591/aae49b	journal	October 2018
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach Sun, Yang; Song, Huajing; Zhang, Feng Physical Review Letters, Vol. 120, Issue 8 https://doi.org/10.1103/physrevlett.120.085703	journal	February 2018

Similar Records

Competitive B2 and B33 Nucleation during Solidification of Ni ₅₀ Zr ₅₀ Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Journal Article · Wed Feb 27 00:00:00 EST 2019 · Journal of Physical Chemistry. C · OSTI ID:1239832

Sun, Yang; Zhang, Feng; Song, Huajing; +3 more

Ni solute segregation and associated plastic deformation mechanisms into random FCC Ag, BCC Nb and HCP Zr polycrystals

Journal Article · Tue Nov 01 00:00:00 EDT 2022 · Acta Materialia · OSTI ID:1239832

Picard, Eve-Audrey; Sansoz, Frederic

Appearance of metastable B2 phase during solidification of Ni ₅₀ Zr ₅₀ alloy: electrostatic levitation and molecular dynamics simulation studies

Journal Article · Wed Feb 04 00:00:00 EST 2015 · Journal of Physics. Condensed Matter · OSTI ID:1239832

Quirinale, D. G.; Rustan, G. E.; Wilson, S. R.; +3 more

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
solid-liquid interface
semi-empirical potentials
molecular dynamics simulation

Title: Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Citation Formats

References (32)

Cited By (14)

Similar Records

Related Subjects