Structure and relaxation of the metallic glass pds2ni32pi6 modelled by reverse monte carlo simulation

L. Pusztai, Jilt Sietsma, Barend J. Thijsse

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Atomistic models of the structure of a ternary metallic glass (Pd52Ni32P16) before and after thermal relaxation have been determined by means of the reverse Monte Carlo simulation technique. Neutron diffraction data taken at different relaxation stages were used as input. Although the structure of this ternary alloy is found to be very similar to that in binary metallic glasses, the results indicate the different roles of Pd and Ni, both in the structure itself and during structural relaxation. Ni atoms display a relatively high degree of short-range order in the as-quenched state. Upon structural relaxation, metal-Pd-metal triplets show sharper distributions around the average nearest-neighbour distances and 60° angles, whereas metal-Ni-metal triplets tend to collinear positions, without appreciable changes in the nearest-neighbour distances. These tendencies, different for Pd and Ni, are also reflected in the medium-range ordering features.

Original languageEnglish
Pages (from-to)383-396
Number of pages14
JournalPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume71
Issue number3
DOIs
Publication statusPublished - 1995

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Metallic glass
metallic glasses
Metals
Structural relaxation
metals
simulation
Ternary alloys
ternary alloys
Neutron diffraction
neutron diffraction
tendencies
Atoms
Monte Carlo simulation
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Chemical Engineering(all)

Cite this

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title = "Structure and relaxation of the metallic glass pds2ni32pi6 modelled by reverse monte carlo simulation",
abstract = "Atomistic models of the structure of a ternary metallic glass (Pd52Ni32P16) before and after thermal relaxation have been determined by means of the reverse Monte Carlo simulation technique. Neutron diffraction data taken at different relaxation stages were used as input. Although the structure of this ternary alloy is found to be very similar to that in binary metallic glasses, the results indicate the different roles of Pd and Ni, both in the structure itself and during structural relaxation. Ni atoms display a relatively high degree of short-range order in the as-quenched state. Upon structural relaxation, metal-Pd-metal triplets show sharper distributions around the average nearest-neighbour distances and 60° angles, whereas metal-Ni-metal triplets tend to collinear positions, without appreciable changes in the nearest-neighbour distances. These tendencies, different for Pd and Ni, are also reflected in the medium-range ordering features.",
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T1 - Structure and relaxation of the metallic glass pds2ni32pi6 modelled by reverse monte carlo simulation

AU - Pusztai, L.

AU - Sietsma, Jilt

AU - Thijsse, Barend J.

PY - 1995

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N2 - Atomistic models of the structure of a ternary metallic glass (Pd52Ni32P16) before and after thermal relaxation have been determined by means of the reverse Monte Carlo simulation technique. Neutron diffraction data taken at different relaxation stages were used as input. Although the structure of this ternary alloy is found to be very similar to that in binary metallic glasses, the results indicate the different roles of Pd and Ni, both in the structure itself and during structural relaxation. Ni atoms display a relatively high degree of short-range order in the as-quenched state. Upon structural relaxation, metal-Pd-metal triplets show sharper distributions around the average nearest-neighbour distances and 60° angles, whereas metal-Ni-metal triplets tend to collinear positions, without appreciable changes in the nearest-neighbour distances. These tendencies, different for Pd and Ni, are also reflected in the medium-range ordering features.

AB - Atomistic models of the structure of a ternary metallic glass (Pd52Ni32P16) before and after thermal relaxation have been determined by means of the reverse Monte Carlo simulation technique. Neutron diffraction data taken at different relaxation stages were used as input. Although the structure of this ternary alloy is found to be very similar to that in binary metallic glasses, the results indicate the different roles of Pd and Ni, both in the structure itself and during structural relaxation. Ni atoms display a relatively high degree of short-range order in the as-quenched state. Upon structural relaxation, metal-Pd-metal triplets show sharper distributions around the average nearest-neighbour distances and 60° angles, whereas metal-Ni-metal triplets tend to collinear positions, without appreciable changes in the nearest-neighbour distances. These tendencies, different for Pd and Ni, are also reflected in the medium-range ordering features.

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