Relationship between crystalline order and melting mechanisms of solids

Charaborty, Somendra Nath; Talapatra, Surma; Chakravarty, Charusita

doi:10.1007/s12648-009-0004-4

Cited by 4 publications

(1 citation statement)

References 34 publications

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“…We note, though, that a proper description of solids often needs q 6 as well as q 4 . In a follow-up, Chakraborty et al 65 discussed the use of a Landau-type Helmholtz energy expansion in combination with MC calculations and related the results to classical nucleation theory. As in regular sampling in simulations the transition state region is too infrequently sampled, umbrella sampling was applied.…”

Section: Vibrational Instabilitymentioning

confidence: 99%

Melting Is Well-Known, but Is It Also Well-Understood?

de With

2023

Chem. Rev.

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Contrary to continuous phase transitions, where renormalization group theory provides a general framework, for discontinuous phase transitions such a framework seems to be absent. Although the thermodynamics of the latter type of transitions is wellknown and requires input from two phases, for melting a variety of one-phase theories and models based on solids has been proposed, as a generally accepted theory for liquids is (yet) missing. Each theory or model deals with a specific mechanism using typically one of the various defects (vacancies, interstitials, dislocations, interstitialcies) present in solids. Furthermore, recognizing that surfaces are often present, one distinguishes between mechanical or bulk melting and thermodynamic or surface-mediated melting. After providing the necessary preliminaries, we discuss both types of melting in relation to the various defects. Thereafter we deal with the effect of pressure on the melting process, followed by a discussion along the line of type of materials. Subsequently, some other aspects and approaches are dealt with. An attempt to put melting in perspective concludes this review.

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Section: Vibrational Instabilitymentioning

confidence: 99%

Melting Is Well-Known, but Is It Also Well-Understood?

de With

2023

Chem. Rev.

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Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51–54 atoms during quenching processes

Zhang

Fan

2015

Indian J Phys

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Structural correlations and cooperative dynamics in supercooled liquids

Singh

Agarwal

Dhabal

et al. 2012

The Journal of Chemical Physics

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The relationships between diffusivity and the excess, pair and residual multiparticle contributions to the entropy are examined for Lennard-Jones liquids and binary glassformers, in the context of approximate inverse power law mappings of simple liquids. In the dense liquid where diffusivities are controlled by collisions and cage relaxations, Rosenfeld-type excess entropy scaling of diffusivities is found to hold for both crystallizing as well as vitrifying liquids. The crucial differences between the two categories of liquids emerge only when local cooperative effects in the dynamics result in significant caging effects in the time-dependent behaviour of the single-particle mean square displacement. In the case of glassformers, onset of such local cooperativity coincides with onset of deviations from Rosenfeld-type excess entropy scaling of diffusivities and increasing spatiotemporal heterogeneity. In contrast, for two- and three-dimensional liquids with a propensity to crystallise, the onset of local cooperative dynamics is sufficient to trigger crystallization provided that the liquid is sufficiently supercooled that the free energy barrier to nucleation of the solid phase is negligible. The state points corresponding to onset of transient caging effects can be associated with typical values, within reasonable bounds, of the excess, pair, and residual multiparticle entropy as a consequence of the isomorph-invariant character of the excess entropy, diffusivity and related static and dynamic correlation functions.

show abstract

Relationship between crystalline order and melting mechanisms of solids

Cited by 4 publications

References 34 publications

Melting Is Well-Known, but Is It Also Well-Understood?

Melting Is Well-Known, but Is It Also Well-Understood?

Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51–54 atoms during quenching processes

Structural correlations and cooperative dynamics in supercooled liquids

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