Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy

Mendelev, M. I.; Zhang, F.; Ye, Z.; Sun, Y.; Nguyen, M. C.; Wilson, S. R.; Wang, C. Z.; Ho, K. M.

doi:10.1088/0965-0393/23/4/045013

Title: Development of interatomic potentials appropriate for simulation of devitrification of Al₉₀Sm₁₀ alloy

Abstract

In this study, a semi-empirical potential for the Al₉₀Sm₁₀ alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al₉₀Sm₁₀ alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 10¹⁰ K/s, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8 ∙10¹³ K/s. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al₉₀Sm₁₀ alloy.

Authors:

Mendelev, M. I. ^[1]; Zhang, F. ^[1]; Ye, Z. ^[1]; Sun, Y. ^[2]; Nguyen, M. C. ^[1]; Wilson, S. R. ^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[3]

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

Publication Date:: Thu Apr 23 00:00:00 EDT 2015

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1227297

Report Number(s):: IS-J-8616
Journal ID: ISSN 0965-0393

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Volume: 23; Journal Issue: 4; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Mendelev, M. I., Zhang, F., Ye, Z., Sun, Y., Nguyen, M. C., Wilson, S. R., Wang, C. Z., and Ho, K. M. Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy.  United States: N. p., 2015. 
Web.  doi:10.1088/0965-0393/23/4/045013.

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                    Mendelev, M. I., Zhang, F., Ye, Z., Sun, Y., Nguyen, M. C., Wilson, S. R., Wang, C. Z., & Ho, K. M. Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy.  United States.  https://doi.org/10.1088/0965-0393/23/4/045013

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                    Mendelev, M. I., Zhang, F., Ye, Z., Sun, Y., Nguyen, M. C., Wilson, S. R., Wang, C. Z., and Ho, K. M. Thu .  
"Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy".  United States.  https://doi.org/10.1088/0965-0393/23/4/045013.  https://www.osti.gov/servlets/purl/1227297.

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@article{osti_1227297,

  title        = {Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy},

  author       = {Mendelev, M. I. and Zhang, F. and Ye, Z. and Sun, Y. and Nguyen, M. C. and Wilson, S. R. and Wang, C. Z. and Ho, K. M.},

  abstractNote = {In this study, a semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K/s, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8 ∙1013 K/s. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.},

  doi          = {10.1088/0965-0393/23/4/045013},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 4,

  volume       = 23,

  place        = {United States},

  year         = {Thu Apr 23 00:00:00 EDT 2015},

  month        = {Thu Apr 23 00:00:00 EDT 2015}

}

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Title: Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy

Abstract

Citation Formats

Glass formation in Al-rich Al–Sm alloys during solid state processing at ambient temperature journal, August 1999

Initial crystallization in a nanostructured Al–Sm rare earth alloy journal, June 2010

Local structure in marginal glass forming Al–Sm alloy journal, August 2010

Atomistic modeling of interfaces and their impact on microstructure and properties journal, February 2010

Discovery of a meta-stable Al–Sm phase with unknown stoichiometry using a genetic algorithm journal, June 2014

A simple empirical N -body potential for transition metals journal, July 1984

Generalized Gradient Approximation Made Simple journal, October 1996

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

An embedded-atom potential for the Cu–Ag system journal, May 2006

Interatomic potentials consistent with thermodynamics: The Fe–Cu system journal, February 2007

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys journal, April 2009

Structure of liquid Al and Al 67 Mg 33 alloy: comparison between experiment and simulation journal, May 2014

Effects of sub- T g annealing on Cu 64.5 Zr 35.5 glasses: A molecular dynamics study journal, February 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering journal, December 2013

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu journal, April 2008

Development of new interatomic potentials appropriate for crystalline and liquid iron journal, December 2003

Local chemical and topological order in Al–Tb and its role in controlling nanocrystal formation journal, February 2012

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A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses journal, December 2019

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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

Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds journal, November 2019

Predicting Complex Relaxation Processes in Metallic Glass journal, September 2019

Effects of dopants on the glass forming ability in Al-based metallic alloy journal, February 2019

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Title: Development of interatomic potentials appropriate for simulation of devitrification of Al₉₀Sm₁₀ alloy

Glass formation in Al-rich Al–Sm alloys during solid state processing at ambient temperature
journal, August 1999

Initial crystallization in a nanostructured Al–Sm rare earth alloy
journal, June 2010

Local structure in marginal glass forming Al–Sm alloy
journal, August 2010

Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010

Discovery of a meta-stable Al–Sm phase with unknown stoichiometry using a genetic algorithm
journal, June 2014

A simple empirical N -body potential for transition metals
journal, July 1984

Generalized Gradient Approximation Made Simple
journal, October 1996

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

An embedded-atom potential for the Cu–Ag system
journal, May 2006

Interatomic potentials consistent with thermodynamics: The Fe–Cu system
journal, February 2007

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009

Structure of liquid Al and Al ₆₇ Mg ₃₃ alloy: comparison between experiment and simulation
journal, May 2014

Effects of sub- T _g annealing on Cu _64.5 Zr _35.5 glasses: A molecular dynamics study
journal, February 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering
journal, December 2013

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
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Development of new interatomic potentials appropriate for crystalline and liquid iron
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Local chemical and topological order in Al–Tb and its role in controlling nanocrystal formation
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Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr ₂ alloy
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A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses
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Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys
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Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy
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A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases
journal, January 2018

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
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Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale
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Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds
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Predicting Complex Relaxation Processes in Metallic Glass
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Effects of dopants on the glass forming ability in Al-based metallic alloy
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