Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [NixZr1−x]liquid–Zrcrystalsolidification front

Danilov, Denis; Nestler, Britta; Guerdane, M.; Teichler, H.

doi:10.1088/0022-3727/42/1/015310

Cited by 13 publications

(11 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…A more detailed overview on these problems can be found in Hoyt et al [22]. For the solidification of the alloy systems of NiZr, Danilov et al [10] and Guerdane et al [20] addressed the more fundamental question if molecular dynamics simulations and the phase-field approach can give quantitative equivalent results. At least for these specific alloy systems they found good agreement in quantities such as the melting rates by comparing their numerical results.…”

mentioning

confidence: 99%

Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model

Bergmann

Albe

Flegel

et al. 2017

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid–solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger–Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel–Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.

show abstract

mentioning

confidence: 99%

Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model

Bergmann

Albe

Flegel

et al. 2017

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…Behaviours (2 and 4) hold for melting under the fast temperature change. Behaviours (1, 2 and 4) have been experimentally observed in crystal premelting 29,36 and melting 9 , whereas the theoretical prediction of behaviour (3) 28 has not been tested in crystals due to the lack of single-particle resolution. Melting is always easier from a free surface than within bulk for ordinary and ultrastable glasses (Supplementary Information E), but glass surface premelting has not been discussed and glass surface melting lacks theory.…”

Section: Discussionmentioning

confidence: 99%

Surface Premelting and Melting of Colloidal Glasses

Zhang

Qiao

et al. 2022

Preprint

View full text Add to dashboard Cite

The nature of liquid-to-glass transition is a major puzzle in science because little structural change causes drastic dynamic slowdown1. A similar challenge exists in glass-to-liquid transition, i.e. glass melting, but it has been poorly explored. In particular, the surface effects on glass are not well understood2, especially in melting3–6. Here, we assemble monolayer, bilayer and trilayer colloidal glasses composed of tunable attractive spheres by vapour deposition such that they are sufficiently stable to melt from the surface3, 5, in contrast to bulk melting of ordinary glasses3. The measured particles’ trajectories reveal that structural and dynamic parameters reach their bulk values at different depths, which define a surface liquid layer and an intermediate glassy layer. The thicknesses of both layers increase in power laws upon approaching the glass transition point, similar to surface liquid growth in crystal premelting. The power law exponents are robust for both layers under slow and fast temperature changes, and for monolayer and multilayer samples. The power-law temperature dependence of the structural parameters on the surface and their centrosymmetric profiles are similar to crystal premelting7. The profiles of dynamic parameters follow the prediction of the cooperative-string model for the surface mobile layer of glass8. Under the fast temperature change across the glass transition point, the centrosymmetric density profile and constant speed and width of the melting front are similar to crystal melting9. These results suggest that premelting and melting can be generalised from crystals to amorphous solids.

show abstract

“…Особенно подробно коэффициент распределения исследовался для системы Si−As [22][23][24]. Поэтому зависимость коэффициента распределения k(V ) от скорости движения фронта для системы Si−As служит тестовой задачей, позволяющей сравнивать между собой различные модели затвердевания [15,18,19,[25][26][27][28][29][30][31].…”

Section: коэффициент распределения примесиunclassified

Захват Примеси В Разбавленном Растворе: Фазово-Полевое Моделирование Затвердевания

Новокрещенова¹,

Лебедев²,

Галенко³

2021

Журнал Технической Физики

View full text Add to dashboard Cite

Based on numerical simulation of the nonstationary process of directional solidification of a weak solution flat–front within locally the non–equilibrium phase–field model study of the process of redistribution of the impurity in the vicinity of the diffuse boundary between the liquid and solid phases. As a result of numerical modeling, profiles of the average impurity concentration near the interface are obtained. From the obtained profiles of the average concentration, the distribution of concentrations in the solid and liquid phases at different speeds of the front movement is determined using the phase field. The constructed graphs of the dependence of the distribution coefficient on the velocity are compared with the data for the hyperbolic model of continuous growth and previously performed calculations in the quasi–stationary approximation. The influence of the model parameters on the type of dependence of the distribution coefficient on the front velocity and on the distribution profile of the concentration inside the diffuse interface is studied.

show abstract

Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [Ni_xZr_1−x]_liquid–Zr_crystalsolidification front

Cited by 13 publications

References 21 publications

Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model

Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model

Surface Premelting and Melting of Colloidal Glasses

Захват Примеси В Разбавленном Растворе: Фазово-Полевое Моделирование Затвердевания

Contact Info

Product

Resources

About