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Title: Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys

Abstract

The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu64.5Zr35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. Furthermore, no crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [1];  [2]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1580710
Alternate Identifier(s):
OSTI ID: 1577019
Report Number(s):
IS-J-10120
Journal ID: ISSN 0021-9606; TRN: US2100784
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., and Ho, K. M. Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys. United States: N. p., 2019. Web. doi:10.1063/1.5131500.
Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., & Ho, K. M. Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys. United States. https://doi.org/10.1063/1.5131500
Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., and Ho, K. M. Wed . "Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys". United States. https://doi.org/10.1063/1.5131500. https://www.osti.gov/servlets/purl/1580710.
@article{osti_1580710,
title = {Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys},
author = {Mendelev, M. I. and Sun, Y. and Zhang, F. and Wang, C. Z. and Ho, K. M.},
abstractNote = {The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu64.5Zr35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. Furthermore, no crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question.},
doi = {10.1063/1.5131500},
journal = {Journal of Chemical Physics},
number = 21,
volume = 151,
place = {United States},
year = {Wed Dec 04 00:00:00 EST 2019},
month = {Wed Dec 04 00:00:00 EST 2019}
}

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Works referenced in this record:

‘Crystal Genes’ in Metallic Liquids and Glasses
journal, March 2016

  • Sun, Yang; Zhang, Feng; Ye, Zhuo
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep23734

Mechanical properties of bulk metallic glasses
journal, November 2010


Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures
journal, December 1988


Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh
journal, March 2012

  • Brown, W. Michael; Kohlmeyer, Axel; Plimpton, Steven J.
  • Computer Physics Communications, Vol. 183, Issue 3
  • DOI: 10.1016/j.cpc.2011.10.012

A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals
journal, April 2016

  • Wilson, S. R.; Mendelev, M. I.
  • The Journal of Chemical Physics, Vol. 144, Issue 14
  • DOI: 10.1063/1.4946032

Molecular dynamics simulation of phase competition in terbium
journal, December 2018

  • Song, H.; Mendelev, M. I.
  • The Journal of Chemical Physics, Vol. 149, Issue 24
  • DOI: 10.1063/1.5054008

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
  • DOI: 10.1063/1.4916741

The role of local structure in dynamical arrest
journal, February 2015


Implementing molecular dynamics on hybrid high performance computers – short range forces
journal, April 2011

  • Brown, W. Michael; Wang, Peng; Plimpton, Steven J.
  • Computer Physics Communications, Vol. 182, Issue 4
  • DOI: 10.1016/j.cpc.2010.12.021

Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014


Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems
journal, July 2008

  • Turchanin, M. A.; Agraval, P. G.; Abdulov, A. R.
  • Powder Metallurgy and Metal Ceramics, Vol. 47, Issue 7-8
  • DOI: 10.1007/s11106-008-9039-x

Experimental and computer simulation determination of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys
journal, October 2010


Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
journal, February 2019

  • Sun, Yang; Zhang, Feng; Song, Huajing
  • The Journal of Physical Chemistry C, Vol. 123, Issue 11
  • DOI: 10.1021/acs.jpcc.9b00439

Reliability of methods of computer simulation of structure of amorphous alloys
journal, April 2010

  • Mendelev, M. I.; Kramer, M. J.
  • Journal of Applied Physics, Vol. 107, Issue 7
  • DOI: 10.1063/1.3359710

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
  • DOI: 10.1088/0965-0393/18/7/074002

Implementing molecular dynamics on hybrid high performance computers—Three-body potentials
journal, December 2013


Relationship among glass-forming ability, fragility, and short-range bond ordering of liquids
journal, April 2005


Composition-dependent stability of the medium-range order responsible for metallic glass formation
journal, December 2014


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


Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994


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


Computer Simulation of Liquids
book, June 2017


Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium
journal, October 2016

  • Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4964654

Molecular dynamics simulation of the solid-liquid interface migration in terbium
journal, June 2018

  • Mendelev, M. I.; Zhang, F.; Song, H.
  • The Journal of Chemical Physics, Vol. 148, Issue 21
  • DOI: 10.1063/1.5026922

Determination of alloy interatomic potentials from liquid-state diffraction data
journal, July 2002


Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy
journal, November 2016

  • Zhang, Y.; Ashcraft, R.; Mendelev, M. I.
  • The Journal of Chemical Physics, Vol. 145, Issue 20
  • DOI: 10.1063/1.4968212

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


Enthalpies of formation of liquid and amorphous Cu–Zr alloys
journal, August 1999


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


Cooling rate dependence of simulated Cu 64.5 Zr 35.5 metallic glass structure
journal, July 2016

  • Ryltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.
  • The Journal of Chemical Physics, Vol. 145, Issue 3
  • DOI: 10.1063/1.4958631

Nucleation instability in supercooled Cu–Zr–Al glass-forming liquids
journal, October 2018

  • Ryltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.
  • The Journal of Chemical Physics, Vol. 149, Issue 16
  • DOI: 10.1063/1.5054631

Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy
journal, January 2018


Computer Simulation of Liquids
journal, October 1988


The role of local structure in dynamical arrest
text, January 2014


Cooling rate dependence of simulated ${\rm Cu_{64.5}Zr_{35.5}}$ metallic glass structure
text, January 2016


Nucleation instability in super-cooled Cu-Zr-Al glass-forming liquids
text, January 2018