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Register a new userPhase diagram of Kob-Andersen type binary Lennard-Jones mixtures
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The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming an FCC crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KA system at liquid density $1.2$ is $1.028(3)$ in A particle Lennard-Jones units. At large B particle concentrations the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the FCC and CsCl structures is cut-off in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic ${rm PuBr_3}$ structure is the thermodynamically stable phase. The melting temperatures variation with B particle concentration at two other pressures, as well as at the constant density $1.2$, is estimated from the simulations at pressure $10.19$ using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.
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This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, a system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, the time evolution of the following four quantities is monitored following up and down jumps in temperature: the potential energy, the virial, the average squared force, and the Laplacian of the potential energy. Despite the fact that significantly larger temperature jumps are studied here than in previous experiments, to a good approximation all four quantities conform to the single-parameter-aging scenario derived and validated for small jumps in experiments [Hecksher et al., J. Chem. Phys. 142, 241103 (2015)]. As a further confirmation of single-parameter aging with a common material time for the different quantities monitored, their relaxing parts are found to be almost identical for all temperature jumps.
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e. motifs, which provide a generalization of the four conventional Frank-Kasper polyhedral units. Our results show that meta-stable phases share the very same motifs as equilibrium phases. We discuss the connection with packing models, phase diagrams with repulsive potentials and the prediction of likely experimental superlattices.
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {it J. Chem. Phys.} {bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ) system is obtained at an arbitrary state point in almost the whole liquid region of the temperature-density phase diagram. The LJ system exhibits two temperature range where the vant Hoffs assumption that energetic and entropic forces are temperature independent is valid. A method to evaluate the structure at an arbitrary state point along an isochore from the knowledge of structures at two temperatures on the isochore is also discussed. We argue that, in general, the structure of any hidden scale-invariant system obeying the vant Hoffs assumption in the whole range of temperatures can be determined in the whole liquid region of the phase diagram from only a single simulation.
The swap Monte Carlo algorithm allows the preparation of highly stable glassy configurations for a number of glass-formers, but is inefficient for some models, such as the much studied binary Kob-Andersen (KA) mixture. We have recently developed generalisations to the KA model where swap can be very effective. Here, we show that these models can in turn be used to considerably enhance the stability of glassy configurations in the original KA model at no computational cost. We successfully develop several numerical strategies both in and out of equilibrium to achieve this goal and show how to optimise them. We provide several physical measurements indicating that the proposed algorithms considerably enhance mechanical and thermodynamic stability in the KA model, including a transition towards brittle yielding behaviour. Our results thus pave the way for future studies of stable glasses using the KA model.
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to self-consistent estimates of the density of states, thereby giving rise to uniform internal-energy histograms. The method is applied to simulate the equilibrium, low-temperature thermodynamic properties of a widely studied glass former consisting of a binary mixture of Lennard-Jones particles. We show how a density-of-states algorithm can be combined with particle identity swaps and configurational bias techniques to study that system. Results are presented for the energy and entropy below the mode coupling temperature.
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