Thermodynamical Liquid-Glass Transition in a Lennard-Jones Binary Mixture

Coluzzi, Barbara; Parisi, Giorgio; Verrocchio, P.

doi:10.1103/physrevlett.84.306

Cited by 136 publications

(139 citation statements)

References 27 publications

(35 reference statements)

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“…In fact, while already Kirkpatrick et al [3,4] noticed the similarity between the thermodynamic transition in structural glasses and spin glasses, later there were found discontinuous transitions in spin glasses without quenched disorder giving confidence that this analogy was not fortuitous [5,6]. Now, it has been recognized that at least in some approximation, classical first principle models have a phenomenology which resembles to that already found in mean field spin glasses [1,7,8].…”

Section: Introductionmentioning

confidence: 91%

Kob-Andersen model: A nonstandard mechanism for the glassy transition

2002

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We present new results reflecting the analogies between the Kob-Andersen model and other glassy systems. Studying the stability of the blocked configurations above and below the transition we also give arguments that supports their relevance for the glassy behaviour of the model. However we find, surprisingly, that the organization of the phase space of the system is different from the well known organization of other mean-field spin glasses and structural glasses.

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Section: Introductionmentioning

confidence: 91%

Kob-Andersen model: A nonstandard mechanism for the glassy transition

2002

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“…is not prone to crystallisation [59,60]. As a reference for the relevant temperature scale we note that the system is in a normal liquid state for T = 1.0, that the critical temperature of the mode-coupling theory [5] is around 0.435, and that the Kauzmann temperature is around 0.3 [59,60,61,62,63] The equations of motion have been integrated with the velocity form of the Verlet algorithm, using a step size of 0.01 and 0.02 for T ≥ 1.0 and T < 1.0, respectively. During these runs the accessible volume to the particles was keep constant.…”

Section: Model and Details Of The Simulationmentioning

confidence: 99%

The Relaxation Dynamics of a Supercooled Liquid Confined by Rough Walls

2004

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We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the structural properties of the confined fluid are identical to the ones of the bulk system. Hence this setup allows us to study how the relaxation dynamics is affected by the pure effect of confinement, i.e. if structural changes are completely avoided. We find that the local relaxation dynamics is a strong function of z, the distance of the particles from the wall, and that close to the surface the typical relaxation times are orders of magnitude larger than the ones in the bulk. Because of the cooperative nature of the particle dynamics, the slow dynamics also affects the dynamics of the particles for large values of z. Using various empirical laws, we are able to parameterize accurately the z−dependence of the generalized incoherent intermediate scattering function Fs(q, z, t) and also the spatial dependence of structural relaxation times. These laws allow us to determine various dynamical length scales and we find that their temperature dependence is compatible with an Arrhenius law. Furthermore, we find that at low temperatures time and space dependent correlation function fulfill a generalized factorization property similar to the one predicted by mode-coupling theory for bulk systems. For thin films and/or at sufficiently low temperatures, we find that the relaxation dynamics is influenced by the two walls in a strongly non-linear way in that the slowing down is much stronger than the one expected from the presence of only one confining wall. Finally we study the average dynamics of all liquid particles and find that the data can be described very well by a superposition of two relaxation processes that have clearly separated time scales. Since this is in contrast with the result of our analysis of the local dynamics, we argue that a correct interpretation of experimental data can be rather difficult.

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“…6,7,24,25 The distribution of minima as a function of the potential energy can also be found from simulation data, 26,12 and this approach has now been used in several studies of bulk material. 27,28,29,30,31,32,33,34,35,11,36,37 An approximately Gaussian form is expected for sufficiently large systems. 38,39,40,25 Distributions of transition states and barrier heights have also been reported for bulk models.…”

Section: Introductionmentioning

confidence: 99%

Stationary points and dynamics in high-dimensional systems

Wales¹,

Doye²

2003

The Journal of Chemical Physics

154

167

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We present some new theoretical and computational results for the stationary points of bulk systems. First we demonstrate how the potential energy surface can be partitioned into catchment basins associated with every stationary point using a combination of Newton-Raphson and eigenvector-following techniques. Numerical results are presented for a 256-atom supercell representation of a binary Lennard-Jones system. We then derive analytical formulae for the number of stationary points as a function of both system size and the Hessian index, using a framework based upon weakly interacting subsystems. This analysis reveals a simple relation between the total number of stationary points, the number of local minima, and the number of transition states connected on average to each minimum. Finally we calculate two measures of localisation for the displacements corresponding to Hessian eigenvectors in samples of stationary points obtained from the Newton-Raphson-based geometry optimisation scheme. Systematic differences are found between the properties of eigenvectors corresponding to positive and negative Hessian eigenvalues, and localised character is most pronounced for stationary points with low values of the Hessian index.

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Thermodynamical Liquid-Glass Transition in a Lennard-Jones Binary Mixture

Cited by 136 publications

References 27 publications

Kob-Andersen model: A nonstandard mechanism for the glassy transition

Kob-Andersen model: A nonstandard mechanism for the glassy transition

The Relaxation Dynamics of a Supercooled Liquid Confined by Rough Walls

Stationary points and dynamics in high-dimensional systems

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