Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies

Quirinale, D. G.; Rustan, G. E.; Wilson, S. R.; Kramer, M. J.; Goldman, A. I.; Mendelev, M. I.

doi:10.1088/0953-8984/27/8/085004

Title: Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀ alloy: electrostatic levitation and molecular dynamics simulation studies

Abstract

Here high-energy x-ray diffraction measurements of undercooled, electrostatically levitated Ni₅₀Zr₅₀ liquid droplets were performed. The observed solidification pathway proceeded through the nucleation and growth of the metastable B2 phase, which persisted for several seconds before the rapid appearance of the stable B33 phase. This sequence is shown to be consistent with predictions from classical nucleation theory using data obtained from molecular dynamics (MD) simulations. A plausible mechanism for the B2–B33 transformation is proposed and investigated through further MD simulations.

Authors:

Quirinale, D. G. ^[1]; Rustan, G. E. ^[2]; Wilson, S. R. ^[2]; Kramer, M. J. ^[2]; Goldman, A. I. ^[1]; Mendelev, M. I. ^[2]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Lab., Ames, IA (United States)

Publication Date:: Wed Feb 04 00:00:00 EST 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF)

OSTI Identifier:: 1418495

Grant/Contract Number:: AC02-07CH11358; DMR1308099

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 27; Journal Issue: 8; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Quirinale, D. G., Rustan, G. E., Wilson, S. R., Kramer, M. J., Goldman, A. I., and Mendelev, M. I. Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies.  United States: N. p., 2015. 
Web.  doi:10.1088/0953-8984/27/8/085004.

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                    Quirinale, D. G., Rustan, G. E., Wilson, S. R., Kramer, M. J., Goldman, A. I., & Mendelev, M. I. Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies.  United States.  https://doi.org/10.1088/0953-8984/27/8/085004

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                    Quirinale, D. G., Rustan, G. E., Wilson, S. R., Kramer, M. J., Goldman, A. I., and Mendelev, M. I. Wed .  
"Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies".  United States.  https://doi.org/10.1088/0953-8984/27/8/085004.  https://www.osti.gov/servlets/purl/1418495.

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@article{osti_1418495,

  title        = {Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies},

  author       = {Quirinale, D. G. and Rustan, G. E. and Wilson, S. R. and Kramer, M. J. and Goldman, A. I. and Mendelev, M. I.},

  abstractNote = {Here high-energy x-ray diffraction measurements of undercooled, electrostatically levitated Ni50Zr50 liquid droplets were performed. The observed solidification pathway proceeded through the nucleation and growth of the metastable B2 phase, which persisted for several seconds before the rapid appearance of the stable B33 phase. This sequence is shown to be consistent with predictions from classical nucleation theory using data obtained from molecular dynamics (MD) simulations. A plausible mechanism for the B2–B33 transformation is proposed and investigated through further MD simulations.},

  doi          = {10.1088/0953-8984/27/8/085004},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 8,

  volume       = 27,

  place        = {United States},

  year         = {Wed Feb 04 00:00:00 EST 2015},

  month        = {Wed Feb 04 00:00:00 EST 2015}

}

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Works referencing / citing this record:

Evidence for the transition from primary to peritectic phase growth during solidification of undercooled Ni-Zr alloy levitated by electromagnetic field
journal, December 2016

Lü, P.; Zhou, K.; Wang, H. P.
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep39042

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Title: Appearance of metastable B2 phase during solidification of Ni50Zr50 alloy: electrostatic levitation and molecular dynamics simulation studies

Abstract

Citation Formats

Prediction of absolute crystal-nucleation rate in hard-sphere colloids journal, February 2001

Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg journal, January 2006

Metastable materials solidified from undercooled melts journal, August 2001

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

Ductility Enhancement in B2-Type Zr-Co-Ni Alloys with Martensitic Transformation journal, January 2009

Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation journal, December 2014

Quantitative Parameter-Free Prediction of Simulated Crystal-Nucleation Times journal, June 2006

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Pair distribution function analysis of X-ray diffraction from amorphous spheres in an asymmetric transmission geometry: application to a Zr 58.5 Cu 15.6 Ni 12.8 Al 10.3 Nb 2.8 glass journal, June 2013

Microstructure evolution and metastable phase formation in undercooled Fe–30 at.% Co melt journal, August 1999

Crystallization of weakly charged colloidal spheres: a numerical study journal, August 2002

Keimbildungsgeschwindigkeit und OSTWALDsche Stufenregel journal, January 1933

Direct Determination of Metastable Phase Diagram by Synchrotron Radiation Experiments on Undercooled Metallic Melts journal, February 2001

Observation and kinetic analysis of a metastable b.c.c. phase in rapidly solidified Ni9at.%Zr and Ni8at.%Zr1at.%X alloys journal, December 1994

Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system journal, January 2003

Diffuse interface analysis of crystal nucleation in hard-sphere liquid journal, December 2002

Formation of Crystal Nuclei in Liquid Metals journal, October 1950

Role of elastic and shear stabilities in the martensitic transformation path of NiTi journal, October 2009

bcc Symmetry in the Crystal-Melt Interface of Lennard-Jones Fluids Examined through Density Functional Theory journal, October 1996

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Title: Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀ alloy: electrostatic levitation and molecular dynamics simulation studies

Prediction of absolute crystal-nucleation rate in hard-sphere colloids
journal, February 2001

Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg
journal, January 2006

Metastable materials solidified from undercooled melts
journal, August 2001

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

Ductility Enhancement in B2-Type Zr-Co-Ni Alloys with Martensitic Transformation
journal, January 2009

Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation
journal, December 2014

Quantitative Parameter-Free Prediction of Simulated Crystal-Nucleation Times
journal, June 2006

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
journal, June 2001

Pair distribution function analysis of X-ray diffraction from amorphous spheres in an asymmetric transmission geometry: application to a Zr _58.5 Cu _15.6 Ni _12.8 Al _10.3 Nb _2.8 glass
journal, June 2013

Microstructure evolution and metastable phase formation in undercooled Fe–30 at.% Co melt
journal, August 1999

Crystallization of weakly charged colloidal spheres: a numerical study
journal, August 2002

Keimbildungsgeschwindigkeit und OSTWALDsche Stufenregel
journal, January 1933

Direct Determination of Metastable Phase Diagram by Synchrotron Radiation Experiments on Undercooled Metallic Melts
journal, February 2001

Observation and kinetic analysis of a metastable b.c.c. phase in rapidly solidified Ni9at.%Zr and Ni8at.%Zr1at.%X alloys
journal, December 1994

Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
journal, January 2003

Diffuse interface analysis of crystal nucleation in hard-sphere liquid
journal, December 2002

Formation of Crystal Nuclei in Liquid Metals
journal, October 1950

Role of elastic and shear stabilities in the martensitic transformation path of NiTi
journal, October 2009

bcc Symmetry in the Crystal-Melt Interface of Lennard-Jones Fluids Examined through Density Functional Theory
journal, October 1996

A highly modular beamline electrostatic levitation facility, optimized for in situ high-energy x-ray scattering studies of equilibrium and supercooled liquids
journal, March 2011

Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations
journal, September 2002

Evidence for the transition from primary to peritectic phase growth during solidification of undercooled Ni-Zr alloy levitated by electromagnetic field
journal, December 2016