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oe1(光电查) - 科学论文

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  • Handbook of Materials Modeling (Applications: Current and Emerging Materials) || Incorporating Electronic Effects in Molecular Dynamics Simulations of Neutron and Ion-Induced Collision Cascades

    摘要： Molecular dynamics offers an ideal method for investigating the evolution of collision cascades and the formation of the resulting primary radiation damage. However, several modifications to classical molecular dynamics are needed in order to facilitate simulating the highly non-equilibrium cascade process. One such modification, which is still a point of active research, concerns methods by which electronic effects, which are expected to be important in collision cascades, can be included in molecular dynamics simulations, where a priori atoms are treated as classical particles and electrons are only present implicitly through the atomic interactions represented by the interatomic potential. This chapter describes current methods by which electronic effects can be accounted for in cascade simulations, with special focus on the developments in the field that have taken place over the last 10 years.

    关键词： interatomic potential,collision cascades,electronic effects,radiation damage,Molecular dynamics

    更新于2025-09-23 15:21:21

  • Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations

    摘要： We study lattice thermal conductivity of Sb2Te3 using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of Sb2Te3 decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of Sb2Te3 is higher than cross-plane lattice thermal conductivity of Sb2Te3, as in the case of Bi2Te3, which is consistent with the anisotropy of the elastic constants.

    关键词： Thermal conductivity,Interatomic potential,Molecular dynamics,Sb2Te3

    更新于2025-09-09 09:28:46