Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation
Abstract
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 Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0alloy 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.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1239832
- Report Number(s):
- IS-J 8908
Journal ID: ISSN 1478-6435
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Philosophical Magazine (2003, Print)
- Additional Journal Information:
- Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 1478-6435
- Publisher:
- Taylor & Francis
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solid-liquid interface; semi-empirical potentials; molecular dynamics simulation
Citation Formats
Wilson, S. R., and Mendelev, M. I. Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation. United States: N. p., 2015.
Web. doi:10.1080/14786435.2014.995742.
Wilson, S. R., & Mendelev, M. I. Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation. United States. https://doi.org/10.1080/14786435.2014.995742
Wilson, S. R., and Mendelev, M. I. Thu .
"Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation". United States. https://doi.org/10.1080/14786435.2014.995742. https://www.osti.gov/servlets/purl/1239832.
@article{osti_1239832,
title = {Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation},
author = {Wilson, S. R. and Mendelev, M. I.},
abstractNote = {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 Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0alloy 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.},
doi = {10.1080/14786435.2014.995742},
journal = {Philosophical Magazine (2003, Print)},
number = 2,
volume = 95,
place = {United States},
year = {Thu Jan 08 00:00:00 EST 2015},
month = {Thu Jan 08 00:00:00 EST 2015}
}
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Works referenced in this record:
Solidification microstructures and solid-state parallels: Recent developments, future directions
journal, February 2009
- Asta, M.; Beckermann, C.; Karma, A.
- Acta Materialia, Vol. 57, Issue 4
Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy
journal, February 2009
- Becker, C. A.; Olmsted, D. L.; Asta, M.
- Physical Review B, Vol. 79, Issue 5
Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010
- Mishin, Y.; Asta, M.; Li, Ju
- Acta Materialia, Vol. 58, Issue 4
Atomistic and continuum modeling of dendritic solidification
journal, September 2003
- Hoyt, J.
- Materials Science and Engineering: R: Reports, Vol. 41, Issue 6
Molecular-dynamics computer simulation of crystal growth and melting in Al 50 Ni 50
journal, February 2008
- Kerrache, A.; Horbach, J.; Binder, K.
- EPL (Europhysics Letters), Vol. 81, Issue 5
Anomalously slow crystal growth of the glass-forming alloy CuZr
journal, April 2013
- Tang, Chunguang; Harrowell, Peter
- Nature Materials, Vol. 12, Issue 6
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984
- Daw, Murray S.; Baskes, M. I.
- Physical Review B, Vol. 29, Issue 12
A simple empirical N -body potential for transition metals
journal, July 1984
- Finnis, M. W.; Sinclair, J. E.
- Philosophical Magazine A, Vol. 50, Issue 1
Structure of the amorphous, massive-metallic-glass forming alloy from molecular dynamics simulations
journal, December 2001
- Guerdane, M.; Teichler, H.
- Physical Review B, Vol. 65, Issue 1
Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr 2 alloy
journal, July 2012
- Mendelev, M. I.; Kramer, M. J.; Hao, S. G.
- Philosophical Magazine, Vol. 92, Issue 35
Experimental and ab initio structural studies of liquid
journal, March 2009
- Hao, S. G.; Kramer, M. J.; Wang, C. Z.
- Physical Review B, Vol. 79, Issue 10
Phase Stability and Transformations in the Zr2Ni x Cu1−x Amorphous System
journal, September 2007
- Kramer, M. J.; Xu, Min; Ye, Y. Y.
- Metallurgical and Materials Transactions A, Vol. 39, Issue 8
Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum
journal, December 2000
- Sturgeon, Jess B.; Laird, Brian B.
- Physical Review B, Vol. 62, Issue 22
Molecular-dynamics study of solid–liquid interface migration in fcc metals
journal, September 2010
- Mendelev, M. I.; Rahman, M. J.; Hoyt, J. J.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7
Crystallization Rates of a Lennard-Jones Liquid
journal, November 1982
- Broughton, J. Q.; Gilmer, G. H.; Jackson, K. A.
- Physical Review Letters, Vol. 49, Issue 20
Molecular dynamics simulation of solidification and devitrification in a one-component system
journal, May 2012
- Mendelev, M. I.
- Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 4
Local Atomic Order in the Melt and Solid-Liquid Interface Effect on the Growth Kinetics in a Metallic Alloy Model
journal, February 2013
- Guerdane, M.; Teichler, H.; Nestler, B.
- Physical Review Letters, Vol. 110, Issue 8
Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations
journal, August 2007
- Buta, Dorel; Asta, Mark; Hoyt, Jeffrey J.
- The Journal of Chemical Physics, Vol. 127, Issue 7
Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
journal, June 2001
- Hoyt, J. J.; Asta, Mark; Karma, Alain
- Physical Review Letters, Vol. 86, Issue 24
Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations
journal, September 2002
- Asta, M.; Hoyt, J. J.; Karma, A.
- Physical Review B, Vol. 66, Issue 10
Atomistic Underpinnings for Orientation Selection in Alloy Dendritic Growth
journal, March 2007
- Becker, C. A.; Olmsted, D.; Asta, M.
- Physical Review Letters, Vol. 98, Issue 12
Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations
journal, October 2008
- Amini, Majeed; Laird, Brian B.
- Physical Review B, Vol. 78, Issue 14
A molecular dynamics simulation study of the crystal–melt interfacial free energy and its anisotropy in the Cu–Ag–Au ternary system
journal, July 2011
- Potter, A. A.; Hoyt, J. J.
- Journal of Crystal Growth, Vol. 327, Issue 1
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Correlation functions in the capillary wave model of the liquid–vapor interface
journal, January 1985
- Bedeaux, Dick; Weeks, John D.
- The Journal of Chemical Physics, Vol. 82, Issue 2
Symmetrized multipole analysis of orientational distributions
journal, March 1981
- Kara, M.; Kurki-Suonio, K.
- Acta Crystallographica Section A, Vol. 37, Issue 2
Formation of Crystal Nuclei in Liquid Metals
journal, October 1950
- Turnbull, D.
- Journal of Applied Physics, Vol. 21, Issue 10
The free energy of the crystal-melt interface from the radial distribution function
journal, December 1971
- Ewing, R. H.
- Journal of Crystal Growth, Vol. 11, Issue 3
XX. On the velocity of solidification and viscosity of super-cooled liquids
journal, August 1900
- Wilson, Harold W.
- The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 50, Issue 303
A universal scaling law for atomic diffusion in condensed matter
journal, May 1996
- Dzugutov, Mikhail
- Nature, Vol. 381, Issue 6578
Experimental study and thermodynamic re-assessment of the Ni–Zr system
journal, December 2007
- Wang, Na; Li, Changrong; Du, Zhenmin
- Calphad, Vol. 31, Issue 4
Thermodynamic properties and phase equilibria in the nickel–zirconium system. The liquid to amorphous state transition
journal, January 2002
- Zaitsev, A. I.; Zaitseva, N. E.; Shakhpazov, E. Kh.
- Phys. Chem. Chem. Phys., Vol. 4, Issue 24
Works referencing / citing this record:
Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling
journal, September 2018
- Kromik, Andreas; Levchenko, Elena V.; Massobrio, Carlo
- Advanced Theory and Simulations, Vol. 1, Issue 12
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep
journal, March 2018
- Reddy, K. Vijay; Pal, Snehanshu
- Journal of Molecular Modeling, Vol. 24, Issue 4
Zr segregation in Ni–Zr alloy: implication on deformation mechanism during shear loading and bending creep
journal, February 2020
- Pal, Snehanshu; Vijay Reddy, K.; Spearot, Douglas E.
- Journal of Materials Science, Vol. 55, Issue 14
Effect of temperature and stress on creep behavior of ultrafine grained nanocrystalline Ni-3 at% Zr alloy
journal, February 2017
- Meraj, Md.; Pal, Snehanshu
- Metals and Materials International, Vol. 23, Issue 2
Influence of Stress on Creep Behavior of Ni60Zr40 Glass-Reinforced Ni Nanocomposite Investigated by Atomistic Simulations
journal, June 2019
- Pal, Snehanshu; Meraj, Md.; Mishra, Srishti
- Transactions of the Indian Institute of Metals, Vol. 72, Issue 10
Curie-Weiss behavior of liquid structure and ideal glass state
journal, December 2019
- Ryu, C. W.; Dmowski, W.; Kelton, K. F.
- Scientific Reports, Vol. 9, Issue 1
Solid-liquid interface free energies of pure bcc metals and B2 phases
journal, April 2015
- Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.
- The Journal of Chemical Physics, Vol. 142, Issue 13
Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties
journal, June 2016
- Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen
- Journal of Applied Physics, Vol. 119, Issue 24
Stress-induced solid-state amorphization of nanocrystalline Ni and NiZr investigated by atomistic simulations
journal, January 2018
- Meraj, Md.; Deng, Chuang; Pal, Snehanshu
- Journal of Applied Physics, Vol. 123, Issue 4
Polytetrahedral structure and glass-forming ability of simulated Ni–Zr alloys
journal, October 2018
- Klumov, B. A.; Ryltsev, R. E.; Chtchelkatchev, N. M.
- The Journal of Chemical Physics, Vol. 149, Issue 13
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
journal, November 2018
- Sun, Yang; Zhang, Feng; Song, Huajing
- The Journal of Chemical Physics, Vol. 149, Issue 17
Dynamic formation and destruction process of stacking fault tetrahedra in single-crystal Ni during nanoscale cryo-rolling
journal, July 2019
- Reddy, K. Vijay; Pal, Snehanshu
- Philosophical Magazine Letters, Vol. 99, Issue 7
Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale
journal, October 2018
- Nejat Pishkenari, Hossein; Yousefi, Fartash Samie; Taghibakhshi, Ali
- Materials Research Express, Vol. 6, Issue 1
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach
journal, February 2018
- Sun, Yang; Song, Huajing; Zhang, Feng
- Physical Review Letters, Vol. 120, Issue 8
Curie-Weiss behavior of liquid structure and ideal glass state
journal, December 2019
- Ryu, C. W.; Dmowski, W.; Kelton, K. F.
- Scientific Reports, Vol. 9, Issue 1