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| Equilibrium molecular dynamics method is performed to calculate the lattice thermal conductivities of solid argon doped with krypton in different geometrical distributions. Six different geometrical arrangements of the impurities that influence the thermal conductivity properties of argon crystal are investigated, which include centralization doping, monolayer doping, uniform doping, non-uniform doping, random doping and cubic pattern doping. The results demonstrate that, the uniformity of the impurity positions has a substantial influence on the thermal conductivity of solid argon under the same impurity concentration. It is found that the lowest thermal conductivity is achieved by organizing the impurity in a cubic pattern, due to the existence of not only phonon-impurity scattering but also stronger phonon-interface scattering, which can destroy the coherence of phonons. Calculation results show that the minimum thermal conductivity value among six different kinds of impurity arrangements is roughly 1.90 times lower than that of pure argon under the same temperature and the values of thermal conductivity are almost the same or not much lower than those of pure argon at higher temperatures. |
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| Keywords:equilibrium molecular dynamics;thermal conductivity;doping;impurity arrangement |
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