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Konstantin V Tretiakov

Publications and source records attributed to Konstantin V Tretiakov.

3 recordsLinked to original sources

Poisson's ratio of the fcc hard sphere crystal at high densities.

Elastic constants and the Poisson ratio of the fcc hard-sphere crystalline phases, free of defects and with vacancies, are determined by two Monte Carlo methods: (i) the analysis of the box fluctuations in the constant pressure ensemble with variable box shape (N-P-T) and (ii) by the free-energy differentiation with respect to deformation in the fixed box ensemble (N-V-T). Very good agreement is observed for the extrapolated to the infinitely large system limit results of both the methods. The coefficients of the leading singularities of the elastic constants near close packing are estimated; they are well described by the free volume approximation. Two mechanisms influencing the Poisson ratio are studied. (i) It is shown that at high densities particle motions decrease the Poisson ratio with respect to the static case which corresponds to zero temperature. Simulations performed for systems of soft spheres, interacting through n-inverse-power potentials, r-n, show that the elastic constants of the hard spheres can be obtained in the limit n-->infinity. When T-->0 the elastic constants of the soft spheres tend to those of the static model. (ii) It is also shown that vacancies decrease C11 and C44 and increase C12 and, hence, increase the Poisson ratio with respect to the defect-free state of the system.

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Thermal conductivity of solid argon at high pressure and high temperature: a molecular dynamics study.

The thermal conductivity of solid argon at high-pressure (up to 50 GPa) and high-temperature (up to 2000 K) has been calculated by equilibrium molecular dynamics simulations using the Green-Kubo formalism and an exponential-6 interatomic potential. A simple empirical expression is given for its pressure and temperature dependence. The results are compared with predictions based on kinetic theory. The relative change of the thermal conductivity lambda with density rho is found to be consistent with a partial differential ln lambda/ partial differential ln rho slope of approximately 6 in a wide range of pressures and temperatures, in good agreement with predictions based on kinetic theory.

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Thermal conductivity of solid argon from molecular dynamics simulations.

The thermal conductivity of solid argon in the classical limit has been calculated by equilibrium molecular dynamic simulations using the Green-Kubo formalism and a Lennard-Jones interatomic potential. Contrary to previous theoretical reports, we find that the computed thermal conductivities are in good agreement with experimental data. The computed values are also in agreement with the high-temperature limit of the three-phonon scattering contribution to the thermal conductivity. We find that finite-size effects are negligible and that phonon lifetimes have two characteristic time scales, so that agreement with kinetic theory is obtained only after appropriate averaging of the calculated phonon lifetimes.

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