A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

Yang, Lin; Sun, Yang; Ye, Zhuo; Zhang, F.; Mendelev, Mikhail I.; Wang, Cai‐Zhuang; Ho, Kai‐Ming

doi:10.1016/j.commatsci.2018.04.028

Cited by 3 publications

(3 citation statements)

References 38 publications

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“…The determination of the liquid density, ρ L , is trivial. The chemical potential difference, μ, can be calculated using the thermodynamic integration based on an alchemical path linking the doped and pure liquids [39] (see the Supplemental Material [40] for details). The method to determine the critical nucleus size N * was described in detail in Ref.…”

Section: Effects Of Dopants On the Nucleation Ratementioning

confidence: 99%

Effects of dopants on the glass forming ability in Al-based metallic alloy

Sun

Zhang

Yang

et al. 2019

Phys. Rev. Materials

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The effect of dopants on the metallic glass forming ability is usually considered based on the analysis of changes in the liquid structure or thermodynamics. What is missing in such considerations is an analysis of how a dopant changes the properties of the crystal phases which can form instead of the glass. In order to illuminate this aspect we performed molecular dynamics simulations to study the effects of Mg and Sm dopants on the crystal nucleation in Al. The simulation data were found to be consistent with the experimental observations that addition of Mg to Al does not lead to vitrification but addition of only 8% Sm does. The significant effect of Sm doping was related to the intolerance of Al to this dopant. This leads to increase in the solid-liquid interfacial free energy, and therefore, to increase in the nucleation barrier and to a dramatic decrease in the nucleation rate. The intolerance mechanism also significantly affects the growth kinetics.The effect of dopants on the metallic glass forming ability is usually considered based on the analysis of changes in the liquid structure or thermodynamics. What is missing in such considerations is an analysis of how a dopant changes the properties of the crystal phases which can form instead of the glass. In order to illuminate this aspect we performed molecular dynamics simulations to study the effects of Mg and Sm dopants on the crystal nucleation in Al. The simulation data were found to be consistent with the experimental observations that addition of Mg to Al does not lead to vitrification but addition of only 8% Sm does. The significant effect of Sm doping was related to the intolerance of Al to this dopant. This leads to increase in the solid-liquid interfacial free energy, and therefore, to increase in the nucleation barrier and to a dramatic decrease in the nucleation rate. The intolerance mechanism also significantly affects the growth kinetics.

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Section: Effects Of Dopants On the Nucleation Ratementioning

confidence: 99%

Effects of dopants on the glass forming ability in Al-based metallic alloy

Sun

Zhang

Yang

et al. 2019

Phys. Rev. Materials

View full text Add to dashboard Cite

show abstract

“…The determination of the liquid density, ρ L , is trivial. The chemical potential difference, ∆µ, can be calculated using the thermodynamic integration based on an alchemical path linking the doped and pure liquids [39](see Supplementary Materials for details). The method to determine the critical nucleus size N * was described in detail in Ref.…”

Section: Effects Of Dopants On the Nucleation Ratementioning

confidence: 99%

Effects of dopants on the glass forming ability in Al-based metallic alloy

Sun,

Zhang,

Yang

et al. 2018

Preprint

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The effect of dopants on the metallic glass forming ability is usually considered based on analysis of changes in the liquid structure or thermodynamics. What is missing in such considerations is an analysis of how a dopant changes the properties of the crystal phases which can form instead of the glass. In order to illuminate this aspect we performed molecular dynamics simulations to study the effects of Mg and Sm dopants on the crystal nucleation in Al. The simulation data were found to be consistent with the experimental observations that addition of Mg to Al does not lead to vitrification but addition of only 8% Sm does. The significant effect of Sm doping was related to the intolerance of Al to this dopant. This leads to increase in the solid-liquid interfacial free energy, and therefore, to increase in the nucleation barrier and to dramatic decrease in the nucleation rate. The intolerance mechanism also significantly affects the growth kinetics.

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“…The critical size 𝑁 * and the attachment rate 𝑓 + can be obtained from molecular dynamical simulations using the persistentembryo method. The chemical potential difference ∆𝜇 is calculated separately using thermodynamic integration based on an alchemical path linking the pure Al liquid to the Al-Sm liquid [28].…”

mentioning

confidence: 99%

Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

et al. 2018

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The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method.Systematically computing the nucleation rate with different xSm (xSm=0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with minor contribution from suppression of the attachment to the nucleus caused by Sm doping.*

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A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

Cited by 3 publications

References 38 publications

Effects of dopants on the glass forming ability in Al-based metallic alloy

Effects of dopants on the glass forming ability in Al-based metallic alloy

Effects of dopants on the glass forming ability in Al-based metallic alloy

Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

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