MOLOCH computer code for molecular-dynamics simulation of processes in condensed matter

Sapozhnikov, F.A.; Dremov, V. V.; Ionov, G.V.; Derbenev, Ilya; Chizhkova, N.E.

doi:10.1051/epjconf/20101000017

Cited by 13 publications

(4 citation statements)

References 5 publications

(5 reference statements)

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“…As for the TIM we carried out the simulations with rather big for thermodynamic calculations systems in order to get accurate reference data for further comparisons. All the MD calcul ations were done with the code MOLOCH [32].…”

Section: Example MD Calculations Of the Thermodynamic Potentialsmentioning

confidence: 99%

A method of solid–solid phase equilibrium calculation by molecular dynamics

Karavaev

Dremov²

2016

J. Phys.: Condens. Matter

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A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

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Section: Example MD Calculations Of the Thermodynamic Potentialsmentioning

confidence: 99%

A method of solid–solid phase equilibrium calculation by molecular dynamics

Karavaev

Dremov²

2016

J. Phys.: Condens. Matter

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“…2 by example simulations of copper with the Embedded Atom Model (EAM) interatomic potential [8]. All the CMD simulations presented here were carried out using CMD code MOLOCH [9]. The samples containing [8].…”

Section: Stress Relaxation Approachmentioning

confidence: 99%

Atomistic modeling of the dislocation dynamics and evaluation of static yield stress

Karavaev

Dremov

Ionov

2015

EPJ Web of Conferences

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Abstract. Static strength characteristics of structural materials are of great importance for the analysis of the materials behaviour under mechanical loadings. Mechanical characteristics of structural materials such as elastic limit, strength limit, ultimate tensile strength, plasticity are, unlike elastic moduli, very sensitive to the presence of impurities and defects of crystal structure. Direct atomistic modeling of the static mechanical strength characteristics of real materials is an extremely difficult task since the typical time scales available for the direct modeling in the frames of classical molecular dynamics do not exceed a hundred of nanoseconds. This means that the direct atomistic modeling of the material deformation can be done for the regimes with rather high strain rates at which the yield stress and other mechanical strength characteristics are controlled by microscopic mechanisms different from those at low (quasi-static) strain rates. In essence, the plastic properties of structural materials are determined by the dynamics of the extended defects of crystal structure (edge and screw dislocations) and by interactions between them and with the other defects in the crystal. In the present work we propose a method that is capable to model the dynamics of edge dislocations in the fcc and hcp materials at dynamic deformations and to estimate the material static yield stress in the states of interest in the frames of the atomistic approach. The method is based on the numerical characterization of the stress relaxation processes in specially generated samples containing solitary edge dislocations.

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“…The problem statement is shown in figure 1. All materials are modelled with an ideal gas EOS by the SPH method implemented in the code package MOLOCH [2].…”

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confidence: 99%

Influence of initial particle configuration upon sphericity of shock loaded density interface in SPH modelling of Richtmyer-Meshkov instability

Sapozhnikov

Rykovanov

2022

J. Phys.: Conf. Ser.

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The Richtmyer-Meshkov Instability (RMI) occurs when a perturbed interface between two fluids of different densities undergoes impulsive acceleration by, for example, a shock wave. Its study is important for gaining better understanding of processes governing inertial confinement fusion where a spherical solid deuterium-tritium (DT) capsule filled with the DT gas is compressed by a powerful laser [1]. The imploding shock moving to the center of the spherical shell causes the RMI to form on its inner surface due to a large density difference between solid and gaseous DT phases, which leads to a rapid growth of initially present randomperturbations. Usually, the density interface consists of random perturbations (e.g., surface roughness, machining inaccuracies, etc.) which initially grow linearly before nonlinear effects emerge. To improve reliability of shock-driven flow simulations, it is necessary to understand the factors which inuence the RMI growth. Our work aims to find the best initial particle configuration that does not introduce artificial perturbations of the spherical density interface. The shocked interface must preserve spherical symmetry if no perturbations are applied. In order to reduce the number of simulated particles in calculation, it is necessary to adapt spatial resolution, i.e., to increase the concentration of particles in target regions.

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MOLOCH computer code for molecular-dynamics simulation of processes in condensed matter

Cited by 13 publications

References 5 publications

A method of solid–solid phase equilibrium calculation by molecular dynamics

A method of solid–solid phase equilibrium calculation by molecular dynamics

Atomistic modeling of the dislocation dynamics and evaluation of static yield stress

Influence of initial particle configuration upon sphericity of shock loaded density interface in SPH modelling of Richtmyer-Meshkov instability

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