The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys: A molecular dynamics simulation study in a binary model system

Y. S. Yun, B. J. Kim, J. H. Na, H. S. Nam, P. R. Cha, W. T. Kim, D. H. Kim

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Molecular dynamics simulations were performed to investigate the effect of the enthalpy of mixing on the atomic level structure and plasticity of binary metallic glasses by using an ideal model potential. Whereas some model alloys with a strong positive enthalpy of mixing solidified into mixtures of microcrystalline domains of face-centered cubic or hexagonal close-packed crystal structures, the other alloys solidified into amorphous structures. Various structural properties of the amorphous alloys were analyzed as a function of the enthalpy of mixing interaction parameter. The deformation behavior of the amorphous samples was discussed in terms of atomic-level structural features such as the fraction of icosahedral clusters, the degree of short-range ordering and potential energies of atomic clusters in order to find a clue on the relationship between the mechanical properties and atomic structure of the amorphous alloys.

Original languageEnglish
Pages (from-to)25-35
Number of pages11
JournalIntermetallics
Volume92
DOIs
Publication statusPublished - 2018 Jan 1

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Amorphous alloys
Plasticity
Molecular dynamics
Enthalpy
Computer systems
Computer simulation
Metallic glass
Potential energy
Structural properties
Crystal structure
Mechanical properties

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

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abstract = "Molecular dynamics simulations were performed to investigate the effect of the enthalpy of mixing on the atomic level structure and plasticity of binary metallic glasses by using an ideal model potential. Whereas some model alloys with a strong positive enthalpy of mixing solidified into mixtures of microcrystalline domains of face-centered cubic or hexagonal close-packed crystal structures, the other alloys solidified into amorphous structures. Various structural properties of the amorphous alloys were analyzed as a function of the enthalpy of mixing interaction parameter. The deformation behavior of the amorphous samples was discussed in terms of atomic-level structural features such as the fraction of icosahedral clusters, the degree of short-range ordering and potential energies of atomic clusters in order to find a clue on the relationship between the mechanical properties and atomic structure of the amorphous alloys.",
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The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys : A molecular dynamics simulation study in a binary model system. / Yun, Y. S.; Kim, B. J.; Na, J. H.; Nam, H. S.; Cha, P. R.; Kim, W. T.; Kim, D. H.

In: Intermetallics, Vol. 92, 01.01.2018, p. 25-35.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys

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AU - Yun, Y. S.

AU - Kim, B. J.

AU - Na, J. H.

AU - Nam, H. S.

AU - Cha, P. R.

AU - Kim, W. T.

AU - Kim, D. H.

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AB - Molecular dynamics simulations were performed to investigate the effect of the enthalpy of mixing on the atomic level structure and plasticity of binary metallic glasses by using an ideal model potential. Whereas some model alloys with a strong positive enthalpy of mixing solidified into mixtures of microcrystalline domains of face-centered cubic or hexagonal close-packed crystal structures, the other alloys solidified into amorphous structures. Various structural properties of the amorphous alloys were analyzed as a function of the enthalpy of mixing interaction parameter. The deformation behavior of the amorphous samples was discussed in terms of atomic-level structural features such as the fraction of icosahedral clusters, the degree of short-range ordering and potential energies of atomic clusters in order to find a clue on the relationship between the mechanical properties and atomic structure of the amorphous alloys.

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