A computational study of diffusion in a glass-forming metallic liquid
Abstract
In this study, liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In our computational study, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a general formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. Furthermore, the composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- Kuang-Chi Inst. of Advanced Technology, Guangdong (China)
- Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1227370
- Report Number(s):
- IS-J-8641
Journal ID: ISSN 2045-2322; srep10956
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 5; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; condensed-matter physics; glasses; metals and alloys; theory and computation
Citation Formats
Wang, T., Zhang, F., Yang, L., Fang, X. W., Zhou, S. H., Kramer, M. J., Wang, C. Z., Ho, K. M., and Napolitano, R. E. A computational study of diffusion in a glass-forming metallic liquid. United States: N. p., 2015.
Web. doi:10.1038/srep10956.
Wang, T., Zhang, F., Yang, L., Fang, X. W., Zhou, S. H., Kramer, M. J., Wang, C. Z., Ho, K. M., & Napolitano, R. E. A computational study of diffusion in a glass-forming metallic liquid. United States. https://doi.org/10.1038/srep10956
Wang, T., Zhang, F., Yang, L., Fang, X. W., Zhou, S. H., Kramer, M. J., Wang, C. Z., Ho, K. M., and Napolitano, R. E. Tue .
"A computational study of diffusion in a glass-forming metallic liquid". United States. https://doi.org/10.1038/srep10956. https://www.osti.gov/servlets/purl/1227370.
@article{osti_1227370,
title = {A computational study of diffusion in a glass-forming metallic liquid},
author = {Wang, T. and Zhang, F. and Yang, L. and Fang, X. W. and Zhou, S. H. and Kramer, M. J. and Wang, C. Z. and Ho, K. M. and Napolitano, R. E.},
abstractNote = {In this study, liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In our computational study, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a general formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. Furthermore, the composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.},
doi = {10.1038/srep10956},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Tue Jun 09 00:00:00 EDT 2015},
month = {Tue Jun 09 00:00:00 EDT 2015}
}
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Works referenced in this record:
The first principles calculation of transport coefficients
text, January 1998
- Alfe`, Dario; Gillan, Michael J.
- arXiv
Self diffusion in liquid aluminium
journal, February 2012
- Kargl, F.; Weis, H.; Unruh, T.
- Journal of Physics: Conference Series, Vol. 340
A model for accurate predictions of self-diffusivities in liquid metals, semimetals, and semiconductors
journal, August 2006
- Iida, Takamichi; Guthrie, Roderick; Tripathi, Nagendra
- Metallurgical and Materials Transactions B, Vol. 37, Issue 4
Atomistic comparison of volume-dependent melt properties from four models of aluminum
journal, September 2010
- Becker, C. A.; Kramer, M. J.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7
Empirical Relations Between the Activation Energies for Impurity Diffusion in Molten Iron and its Solid Polymorphic Phases
journal, January 1997
- Górecki, T.
- Defect and Diffusion Forum, Vol. 143-147
Formation of Glasses from Liquids and Biopolymers
journal, March 1995
- Angell, C. A.
- Science, Vol. 267, Issue 5206
Initial crystallization in a nanostructured Al–Sm rare earth alloy
journal, June 2010
- Kalay, Y. E.; Yeager, C.; Chumbley, L. S.
- Journal of Non-Crystalline Solids, Vol. 356, Issue 28-30
Molecular-dynamics investigation of tracer diffusion in a simple liquid
journal, February 1992
- Ould-Kaddour, Fouzia; Barrat, Jean-Louis
- Physical Review A, Vol. 45, Issue 4
Changes in the activation energy for self- and impurity-diffusion in metals on passing through the melting point
journal, February 1990
- G�recki, T.
- Journal of Materials Science Letters, Vol. 9, Issue 2
Anomalous diffusion of small particles in dense liquids
journal, February 1997
- Bhattacharyya, Sarika; Bagchi, Biman
- The Journal of Chemical Physics, Vol. 106, Issue 5
Structure and energetics of Ni from ab initio molecular dynamics calculations
journal, June 2014
- Zhang, H.; Shang, S. L.; Wang, W. Y.
- Computational Materials Science, Vol. 89
Crystallization behavior in a highly driven marginal glass forming alloy
journal, May 2008
- Kalay, Y. E.; Chumbley, L. S.; Anderson, I. E.
- Journal of Non-Crystalline Solids, Vol. 354, Issue 26
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948
- Redlich, Otto; Kister, A. T.
- Industrial & Engineering Chemistry, Vol. 40, Issue 2
Studies on Al-U Alloys
journal, January 1963
- Mitamura, Noritsugu; Maruya, Kazuo; Kimura, Jôtarô
- Journal of the Atomic Energy Society of Japan / Atomic Energy Society of Japan, Vol. 5, Issue 6
The existence of supercooled liquid water at 150?K
journal, April 1999
- Smith, R. Scott; Kay, Bruce D.
- Nature, Vol. 398, Issue 6730
Eutectic-to-metallic glass transition in the Al–Sm system
journal, October 2011
- Wang, N.; Kalay, Y. E.; Trivedi, R.
- Acta Materialia, Vol. 59, Issue 17
Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations
journal, August 2011
- Wang, W. Y.; Fang, H. Z.; Shang, S. L.
- Physica B: Condensed Matter, Vol. 406, Issue 15-16
Molecular-dynamics investigation of tracer diffusion in a simple liquid: Test of the Stokes-Einstein law
journal, December 2000
- Ould-Kaddour, F.; Levesque, D.
- Physical Review E, Vol. 63, Issue 1
Signature of Al 11 Sm 3 fragments in undercooled Al 90 Sm 10 liquid from ab initio molecular dynamics simulations
journal, May 2011
- Fang, X. W.; Wang, C. Z.; Yao, Y. X.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 23
Increase in Mechanical Strength of Al–Y–Ni Amorphous Alloys by Dispersion of Nanoscale fcc-Al Particles
journal, January 1991
- Kim, Yeong-Hwan; Inoue, Akihisa; Masumoto, Tsuyoshi
- Materials Transactions, JIM, Vol. 32, Issue 4
Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics
journal, November 2013
- Jakse, Noel; Pasturel, Alain
- Scientific Reports, Vol. 3, Issue 1
Synthesis and Properties of Metallic Glasses That Contain Aluminum
journal, September 1988
- He, Y.; Poon, S. J.; Shiflet, G. J.
- Science, Vol. 241, Issue 4873
Theory of microstructural development during rapid solidification
journal, May 1986
- Kurz, W.; Giovanola, B.; Trivedi, R.
- Acta Metallurgica, Vol. 34, Issue 5
The Stability of Al11Sm3 (Al4Sm) Phases in the Al-Sm Binary System
journal, June 2007
- Zhou, S. H.; Napolitano, R. E.
- Metallurgical and Materials Transactions A, Vol. 38, Issue 6
Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
preprint, January 2020
- Novčić, Katarina A.; Dobrota, Ana S.; Petković, Milena
- arXiv
New Amorphous Al-Ln (Ln=Pr, Nd, Sm or Gd) Alloys Prepared by Melt Spinning
journal, September 1988
- Inoue, Akihisa; Ohtera, Katsumasa; Tao, Zhang
- Japanese Journal of Applied Physics, Vol. 27, Issue Part 2, No. 9
Synthesis and Properties of Metallic Glasses That Contain Aluminum
journal, September 1988
- He, Y.; Poon, S. J.; Shiflet, G. J.
- Science, Vol. 241, Issue 4873
Increase in Mechanical Strength of Al–Y–Ni Amorphous Alloys by Dispersion of Nanoscale fcc-Al Particles
journal, January 1991
- Kim, Yeong-Hwan; Inoue, Akihisa; Masumoto, Tsuyoshi
- Materials Transactions, JIM, Vol. 32, Issue 4
Micro structure and hardening of Al-based nanophase composites
journal, June 1997
- Zhong, Z. C.; Jiang, X. Y.; Greer, A. L.
- Materials Science and Engineering: A, Vol. 226-228
Crystals and nanocrystals in rapidly solidified AlSm alloys
journal, July 1998
- Rizzi, P.; Antonione, C.; Baricco, M.
- Nanostructured Materials, Vol. 10, Issue 5
The Stability of Al11Sm3 (Al4Sm) Phases in the Al-Sm Binary System
journal, June 2007
- Zhou, S. H.; Napolitano, R. E.
- Metallurgical and Materials Transactions A, Vol. 38, Issue 6
Initial crystallization in a nanostructured Al–Sm rare earth alloy
journal, June 2010
- Kalay, Y. E.; Yeager, C.; Chumbley, L. S.
- Journal of Non-Crystalline Solids, Vol. 356, Issue 28-30
Theory of microstructural development during rapid solidification
journal, May 1986
- Kurz, W.; Giovanola, B.; Trivedi, R.
- Acta Metallurgica, Vol. 34, Issue 5
Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000
- Inoue, Akihisa
- Acta Materialia, Vol. 48, Issue 1
Self diffusion in liquid aluminium
journal, February 2012
- Kargl, F.; Weis, H.; Unruh, T.
- Journal of Physics: Conference Series, Vol. 340
Reference Data for the Density and Viscosity of Liquid Aluminum and Liquid Iron
journal, March 2006
- Assael, Marc J.; Kakosimos, Konstantinos; Banish, R. Michael
- Journal of Physical and Chemical Reference Data, Vol. 35, Issue 1
Eutectic-to-metallic glass transition in the Al–Sm system
journal, October 2011
- Wang, N.; Kalay, Y. E.; Trivedi, R.
- Acta Materialia, Vol. 59, Issue 17
Monte Carlo Simulations
book, September 2002
- Frenkel, Daan; Smit, Berend
- Understanding Molecular Simulation, 2nd edition
First-Principles Calculation of Transport Coefficients
journal, December 1998
- Alfè, Dario; Gillan, Michael J.
- Physical Review Letters, Vol. 81, Issue 23
Structure and energetics of Ni from ab initio molecular dynamics calculations
journal, June 2014
- Zhang, H.; Shang, S. L.; Wang, W. Y.
- Computational Materials Science, Vol. 89
Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations
journal, August 2011
- Wang, W. Y.; Fang, H. Z.; Shang, S. L.
- Physica B: Condensed Matter, Vol. 406, Issue 15-16
Ab-initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys
conference, January 2008
- Woodward, Christopher; Asta, Mark.; Trinkle, Dallas R.
- 2008 DoD HPCMP Users Group Conference
Atomistic comparison of volume-dependent melt properties from four models of aluminum
journal, September 2010
- Becker, C. A.; Kramer, M. J.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7
Signature of Al 11 Sm 3 fragments in undercooled Al 90 Sm 10 liquid from ab initio molecular dynamics simulations
journal, May 2011
- Fang, X. W.; Wang, C. Z.; Yao, Y. X.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 23
Models for numerical treatment of multicomponent diffusion in simple phases
journal, August 1992
- Andersson, Jan‐Olof; Ågren, John
- Journal of Applied Physics, Vol. 72, Issue 4
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948
- Redlich, Otto; Kister, A. T.
- Industrial & Engineering Chemistry, Vol. 40, Issue 2
Computer simulation of diffusion in multiphase systems
journal, June 1994
- Engström, Anders; Höglund, Lars; Ågren, John
- Metallurgical and Materials Transactions A, Vol. 25, Issue 6
A model for accurate predictions of self-diffusivities in liquid metals, semimetals, and semiconductors
journal, August 2006
- Iida, Takamichi; Guthrie, Roderick; Tripathi, Nagendra
- Metallurgical and Materials Transactions B, Vol. 37, Issue 4
Diffusion coefficients of some solutes in fcc and liquid Al: critical evaluation and correlation
journal, December 2003
- Du, Yong; Chang, Y. A.; Huang, Baiyun
- Materials Science and Engineering: A, Vol. 363, Issue 1-2
Studies on Al-U Alloys
journal, January 1963
- Mitamura, Noritsugu; Maruya, Kazuo; Kimura, Jôtarô
- Journal of the Atomic Energy Society of Japan / Atomic Energy Society of Japan, Vol. 5, Issue 6
Anomalous diffusion of small particles in dense liquids
journal, February 1997
- Bhattacharyya, Sarika; Bagchi, Biman
- The Journal of Chemical Physics, Vol. 106, Issue 5
Formation of Glasses from Liquids and Biopolymers
journal, March 1995
- Angell, C. A.
- Science, Vol. 267, Issue 5206
Diffusion in a Metallic Melt at the Critical Temperature of Mode Coupling Theory
journal, May 2003
- Zöllmer, Volker; Rätzke, Klaus; Faupel, Franz
- Physical Review Letters, Vol. 90, Issue 19
Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics
journal, April 2010
- Pasturel, A.; Tasci, Emre S.; Sluiter, Marcel H. F.
- Physical Review B, Vol. 81, Issue 14
The existence of supercooled liquid water at 150?K
journal, April 1999
- Smith, R. Scott; Kay, Bruce D.
- Nature, Vol. 398, Issue 6730
Theory of eutectic growth under rapid solidification conditions
journal, April 1987
- Trivedi, R.; Magnin, P.; Kurz, W.
- Acta Metallurgica, Vol. 35, Issue 4
Self-diffusion in liquid copper as seen by quasielastic neutron scattering
journal, January 2010
- Meyer, A.
- Physical Review B, Vol. 81, Issue 1
Crystallization behavior of Al100 − xSmx (x = 8–14 at%) amorphous alloys
journal, June 1995
- Guo, J. Q.; Ohtera, K.; Kita, K.
- Materials Letters, Vol. 24, Issue 1-3
Crystallization behavior in a highly driven marginal glass forming alloy
journal, May 2008
- Kalay, Y. E.; Chumbley, L. S.; Anderson, I. E.
- Journal of Non-Crystalline Solids, Vol. 354, Issue 26
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Modeling of Thermodynamic Properties and Phase Equilibria for the Al-Sm Binary System
journal, January 2008
- Zhou, S. H.; Napolitano, R. E.
- Metallurgical and Materials Transactions A, Vol. 39, Issue 3