Validation of non-classical homogeneous nucleation model for G-glass and L-glass formations in liquid elements with recent molecular dynamics simulations

Tournier, R.

doi:10.1016/j.scriptamat.2021.113859

Cited by 4 publications

(10 citation statements)

References 30 publications

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“…Phase 3 in liquid elements would disappear at T m in the absence of glacial phase. Recent MD simulations show the first-order character of all glacial phase transitions occurring during the first cooling which is confirmed with the NCHN model [ 45 , 76 ]. The various enthalpy reductions are cumulated during the cooling rate and are maintained during heating up to the glass transition temperature of phases.…”

Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition supporting

confidence: 52%

“…Singular enthalpies of glacial phases also exist in liquid elements as already shown [ 76 ]. The nil enthalpy has disappeared except in the homogeneous liquid state above T n+ .…”

Section: Singular Values Of Enthalpy Of Glacial Phases In Liquid Elementsmentioning

confidence: 69%

“…The main conclusions of this chapter are the first-order character of the transition from liquids state to the glassy state and the second-order phase transition from the glassy state to the ordered Liquid 3 along Line 4 in Figure 3 . This point was not raised in previous publications considering that the first-order character was reversible [ 72 , 75 , 76 ].…”

Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition mentioning

confidence: 79%

“…The new Lindemann coefficient δ ls of Ag and Cu is 0.108 instead of 0.103 used in a previous publication [ 76 ]. The new Ag enthalpy coefficients of Liquids 1, 2, and 3 are represented in Figure 3 with ε ls0 = ε gs0 = 0.22766 determined with Equation (7).…”

Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition mentioning

confidence: 99%

“…The aim of this work is to predict the melting temperatures of pure elements having a Lindemann coefficient around to 0.103 with the NCHM model [ 72 , 76 ]. New values of Lindemann constants for each element [ 77 ] are used to calculate the glass transition temperature of elements at low and high heating and cooling rates, the transition temperatures of glacial phases and the various melting temperatures of Ag, Cu, Zr, Ta, Re, Ni and Co compared with those deduced from MD simulations or from crystallization enthalpy of highly supercooled liquid elements.…”

Section: Introductionmentioning

confidence: 99%

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Prediction of Second Melting Temperatures Already Observed in Pure Elements by Molecular Dynamics Simulations

Tournier

Ojovan

2021

Materials

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A second melting temperature occurs at a temperature Tn+ higher than Tm in glass-forming melts after heating them from their glassy state. The melting entropy is reduced or increased depending on the thermal history and on the presence of antibonds or bonds up to Tn+. Recent MD simulations show full melting at Tn+ = 1.119Tm for Zr, 1.126Tm for Ag, 1.219Tm for Fe and 1.354Tm for Cu. The non-classical homogeneous nucleation model applied to liquid elements is based on the increase of the Lindemann coefficient with the heating rate. The glass transition at Tg and the nucleation temperatures TnG of glacial phases are successfully predicted below and above Tm. The glass transition temperature Tg increases with the heating rate up to Tn+. Melting and crystallization of glacial phases occur with entropy and enthalpy reductions. A universal law relating Tn+ and TnG around Tm shows that TnG cannot be higher than 1.293Tm for Tn+= 1.47Tm. The enthalpies and entropies of glacial phases have singular values, corresponding to the increase of percolation thresholds with Tg and TnG above the Scher and Zallen invariant at various heating and cooling rates. The G-phases are metastable up to Tn+ because the antibonds are broken by homogeneous nucleation of bonds.

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Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition supporting

confidence: 52%

“…Singular enthalpies of glacial phases also exist in liquid elements as already shown [ 76 ]. The nil enthalpy has disappeared except in the homogeneous liquid state above T n+ .…”

Section: Singular Values Of Enthalpy Of Glacial Phases In Liquid Elementsmentioning

confidence: 69%

Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition mentioning

confidence: 79%

Section: Application Of Nchn Model To Liquid Elements: First-order Glass Transition During the First Cooling And Second-order Transition mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Prediction of Second Melting Temperatures Already Observed in Pure Elements by Molecular Dynamics Simulations

Tournier

Ojovan

2021

Materials

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Comments about a recent publication entitled “Improving glass forming ability of off-eutectic metallic glass formers by manipulating primary crystallization reactions”

Tournier

Ojovan

2021

Scripta Materialia

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NiTi2, a New Liquid Glass

Tournier,

Ojovan

2023

Materials

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Many endothermic liquid–liquid transitions, occurring at a temperature Tn+ above the melting temperature Tm, are related to previous exothermic transitions, occurring at a temperature Tx after glass formation below Tg, with or without attached crystallization and predicted by the nonclassical homogenous nucleation equation. A new thermodynamic phase composed of broken bonds (configurons), driven by percolation thresholds, varying from ~0.145 to Δε, is formed at Tx, with a constant enthalpy up to Tn+. The liquid fraction Δε is a liquid glass up to Tn+. The solid phase contains glass and crystals. Molecular dynamics simulations are used to induce, in NiTi2, a reversible first-order transition by varying the temperature between 300 and 1000 K under a pressure of 1000 GPa. Cooling to 300 K, without applied pressure, shows the liquid glass presence with Δε = 0.22335 as memory effect and Tn+ = 2120 K for Tm = 1257 K.

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Validation of non-classical homogeneous nucleation model for G-glass and L-glass formations in liquid elements with recent molecular dynamics simulations

Cited by 4 publications

References 30 publications

Prediction of Second Melting Temperatures Already Observed in Pure Elements by Molecular Dynamics Simulations

Prediction of Second Melting Temperatures Already Observed in Pure Elements by Molecular Dynamics Simulations

Comments about a recent publication entitled “Improving glass forming ability of off-eutectic metallic glass formers by manipulating primary crystallization reactions”

NiTi2, a New Liquid Glass

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