Journal ArticleDOI
Isothermal–isobaric computer simulations of melting and crystallization of a Lennard‐Jones system
Shuichi Nosé,Fumiko Yonezawa +1 more
TLDR
In this paper, the melting and crystallization processes of a model system composed of 864 LJ particles under periodic boundary conditions are simulated by means of constant temperature, constant pressure molecular dynamics techniques.Abstract:
By means of constant‐temperature, constant‐pressure molecular dynamics techniques, we simulate the melting and crystallization processes of a model system composed of 864 Lennard‐Jones (LJ) particles under periodic boundary conditions. On heating an fcc crystal of LJ particles, it is ascertained that melting takes place. On the other hand, a LJ liquid, when quenched slowly, crystallizes into a stacking of layers with stacking faults where each layer forms a close‐packed structure with occasional point defects. The atomic configuration is not always nucleated into a completely ordered structure. A large hysteresis in the volume‐temperature curve is observed. The volume contraction at the transition is characterized by two different growth rates, relatively slow at the first stage and relatively fast at the final stage. The critical cooling rate which separates the crystal‐forming cooling rates and the glass‐forming cooling rates is between 4×1010 and 4×1011 K/s for argon. On taking advantage of computer si...read more
Citations
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Journal ArticleDOI
Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling
TL;DR: In this paper, a computer-simulation study of homogeneous crystal nucleation and the structure of crystal nuclei in a Lennard-Jones system at moderate undercooling is presented.
Journal ArticleDOI
Non-equilibrium solidification of undercooled metallic metls
TL;DR: In this paper, a review of the state-of-the-art in this field is presented, with special emphasis on the conditions of the formation of metastable states, such as metastable crystalline metals, quasi-crystals, metallic glasses, supersaturated solutions and grain-refined materials.
Journal ArticleDOI
Computer-simulation study of free-energy barriers in crystal nucleation
TL;DR: In this article, the free energy barrier for the formation of body-centered-cubic (bcc) crystallites from the melt was shown to be a surprisingly low free-energy barrier.
Journal ArticleDOI
Glass Transition
TL;DR: Computer simulations of melting, crystallization, glass transition, and annealing for a model system of 864 Lennard-Jones atoms under a periodic boundary condition are carried out using constant-pressure molec ular dynamics techniques with temperature control to characterize the glass's stability.
Journal ArticleDOI
Thermodynamic and structural properties of model systems at solid-fluid coexistence. ii: melting and sublimation of the lennard-jones system
Rupal Agrawal,David A. Kofke +1 more
TL;DR: In this article, the Gibbs-Duhem integration method was used to compute the melting line of the Lennard-Jones model potential, and the starting point for the integration was the soft sphere system obtained in the limit of high temperature.
References
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Journal ArticleDOI
A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
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Molecular dynamics simulations at constant pressure and/or temperature
TL;DR: In this paper, it is shown that time averages of properties of the simulated fluid are equal to averages over the isoenthalpic-isobaric, canonical, and isothermal-isboric ensembles.
Journal ArticleDOI
Computer simulation of local order in condensed phases of silicon
TL;DR: A model potential-energy function comprising both two- and three-atom contributions is proposed to describe interactions in solid and liquid forms of Si, suggesting a temperature-independent inherent structure underlies the liquid phase, just as for ``simple'' liquids with only pair interactions.
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Molecular Transport in Liquids and Glasses
Morrel H. Cohen,David Turnbull +1 more
TL;DR: In this paper, the authors derived a relation between the diffusion constant D in a liquid of hard spheres and the free volume vf, which is based on the concept that statistical redistribution of free volume occasionally opens up voids large enough for diffusive displacement.