Výsledky vyhledávání - "Pereverzev, Andrey"

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Molecular dynamics study of diffusionless phase transformations in HMX: $\beta$-HMX twinning and $\beta$-$\epsilon$ phase transition

Autor: Pereverzev, Andrey

Publikováno v: J. Appl. Phys. 134, 125105 (2023)

We use molecular dynamics to study mechanism of deformation twinning of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) in the $P2_1/n$ space group setting for the twin system specified by $K_1=(101)$, $\eta_1=[10\overline{1}]$, $K_2=(10

Externí odkaz: http://arxiv.org/abs/2309.10734

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Thermal conductivity tensor of $\beta$-HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations

Autor: Pereverzev, Andrey, Sewell, Tommy

Publikováno v: Propellants Explos. Pyrotech. 48, e202200345, 2023

We apply the Green-Kubo (G-K) approach to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) as a function of pressure and temperature from equilibrium molecular dynamics (MD) simulations. Direct ap

Externí odkaz: http://arxiv.org/abs/2309.08563

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Isothermal and adiabatic elastic constants from virial fluctuations

Autor: Pereverzev, Andrey

Publikováno v: Phys. Rev. E 106, 044110 (2022)

We derive expressions for classical isothermal and adiabatic elastic constants for periodic systems with the boundary contributions included explicitly. The potential-dependent part of these expressions is written in terms of potential energies of at

Externí odkaz: http://arxiv.org/abs/2206.00817

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On the definition of heat current for periodic systems and its implications for simulations of thermal conductivity in solids

Autor: Pereverzev, Andrey

We re-derive the expression for the heat current for a classical system subject to periodic boundary conditions and show that it can be written as a sum of two terms. The first term is a time derivative of the first moment of the system energy densit

Externí odkaz: http://arxiv.org/abs/2202.05196

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Heat-current filtering for Green-Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal $\beta$-HMX

Autor: Pereverzev, Andrey, Sewell, Tommy

Publikováno v: Int. J. Heat Mass Trans. 188 (2022) 122647

The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ($\beta$-HMX) at $T=300$ K and $P=1$ atm from equilibrium molecular dynamics (MD) si

Externí odkaz: http://arxiv.org/abs/2110.08914

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