Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system

Levashov, V. A.; Ryltsev, R. E.; Chtchelkatchev, N. M.

doi:10.1016/j.physa.2021.126387

Cited by 7 publications

(4 citation statements)

References 70 publications

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“…A change in the size of crystalline nuclei occurs only as a result of the attachment and detachment of particles [13]. Then, in accordance with the Turnbull-Fisher kinetic model [12,14,27], the value of the quantity g − can be approximately determined as follows:…”

Section: Theoretical Methodsmentioning

confidence: 99%

Kinetics of inherent processes counteracting crystallization in supercooled monatomic liquid

Galimzyanov¹,

Yarullin²,

Мокшин³

2022

J. Phys.: Condens. Matter

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Crystallization of supercooled liquids is mainly determined by two competing processes associated with the transition of particles (atoms) from liquid phase to crystalline one and, vice versa, with the return of particles from crystalline phase to liquid one. The quantitative characteristics of these processes are the so-called attachment rate g+ and the detachment rate g-, which determine how particles change their belonging from one phase to another. In the present study, a correspondence rule between the rates g+ and g- as functions of the size N of growing crystalline nuclei is defined for the first time. In contrast to the well-known detailed balance condition, which relates g+(N) and g-(N) at N=nc (where nc is the critical nucleus size) and is satisfied only at the beginning of the nucleation regime, the found correspondence rule is fulfilled at all the main stages of crystallization kinetics (crystal nucleation, growth and coalescence). On the example of crystallizing supercooled Lennard-Jones liquid, the rate g- was calculated for the first time at different supercooling levels and for the wide range of nucleus sizes N∈[nc; 40 nc]. It was found that for the whole range of nucleus sizes, the detachment rate g- is only ∽2% less than the attachment rate g+ . This is direct evidence that the role of the processes that counteract crystallization remains significant at all the stages of crystallization. Based on the obtained results, a kinetic equation was formulated for the time-dependent distribution function of the nucleus sizes, that is an alternative to the well-known kinetic Becker-Döring-Zeldovich-Frenkel equation.

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Section: Theoretical Methodsmentioning

confidence: 99%

Kinetics of inherent processes counteracting crystallization in supercooled monatomic liquid

Galimzyanov¹,

Yarullin²,

Мокшин³

2022

J. Phys.: Condens. Matter

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“…Then, gA(r) is given by ( 5) and GA(r) is given by ( 6). The inverse Fourier transform is given by (8). Finally, F (q), is given by where S(q) is the normalized structure factor.…”

Section: Details Of the Simulation Proceduresmentioning

confidence: 99%

“…There are multiple indications that the dynamic slowdown happening with supercooled liquids in the vicinity of the glass transition has a structural origin [1][2][3][4][5][6][7][8][9]. However, the nature of the structural features responsible for this slowdown is not well understood.…”

mentioning

confidence: 99%

Concerning the formation of chains of particles in the Kob-Andersen (4:1) and Wahnstr{ö}m (1:1) model liquids on coolind and supercooling

Levashov¹

2022

Preprint

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We report about a previously not discussed structural feature of the model Kob-Andersen (KA) and Wahnstrom (WH) supercooled liquid systems. In particular, we observed that on cooling and supercooling, in the KA system, the large particles exhibit an increasing tendency to form chains. In the WH system, the chains are formed by the smaller and all particles. The numbers of particles (NoPs) in the chains, if calculated on the inherent structures, exhibit a crossover at the potential energy landscape crossover temperature. The observed chains demonstrate, in a direct way, the presence in the studied liquids of the structural angular ordering on length scale up to 9 inter atomic distances. In our view, the observed chains may represent a tendency of particles in liquids to form small 1D crystals in 3D liquids.

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“…Thus, the method of effective parameters cannot satisfactory predict fcc-bcc transition due to the fact that parameter ϕ is ill-defined. Other methods are needed to predict the transition more strictly (see [56]). However, the method of effective parameters can be used to make a crude estimate of the transition region.…”

Section: Pressure-induced Fcc-bcc Transitionmentioning

confidence: 99%

Freezing in two-length-scale systems: complexity, universality and prediction

Ryltsev¹,

Chtchelkatchev²

2022

J. Phys.: Condens. Matter

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Two-length-scale pair potentials arise ubiquitously in condensed matter theory as effective interparticle interactions in molecular, metallic and soft matter systems. The existence of two different bond lengths generated by the shape of potential causes complicated behavior in even one-component systems: polymorphism in solid and liquid states, water-like anomalies, the formation of quasicrystals and high stability against crystallization. Here we address general properties of freezing in one-component two-length-scale systems and argue that solidification of a liquid during cooling is essentially determined by the radial distribution function (RDF) of the liquid. We show that different two-length-scale systems having similar RDFs freeze into the same solid phases. In some cases, the similarity between RDFs can be expressed by the proximity of two dimensionless effective parameters: the ratio between effective bond lengths, $\lambda$, and the fraction of short-bonded particles $\phi$. We validate this idea by studying the formation of different solid phases in different two-length-scale systems. The method proposed allows predicting effectively the formation of solid phases in both numerical simulations and self-assembling experiments in soft matter systems with tunable interactions.

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Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system

Cited by 7 publications

References 70 publications

Kinetics of inherent processes counteracting crystallization in supercooled monatomic liquid

Kinetics of inherent processes counteracting crystallization in supercooled monatomic liquid

Concerning the formation of chains of particles in the Kob-Andersen (4:1) and Wahnstr{ö}m (1:1) model liquids on coolind and supercooling

Freezing in two-length-scale systems: complexity, universality and prediction

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