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4th Southeast Asia Conference on Thermoelectrics (SACT)

作者： Matarat, Korakot Sakon Nakhon Rajabhat Univ Fac Sci & Technol Program Comp Sakon Nakhon 47000 Thailand Sakon Nakhon Rajabhat Univ Res & Dev Inst Ctr Excellence Alternat Energy Simulat Res Lab Sakon Nakhon 47000 Thailand

This paper presented the theoretical molecular dynamics evaluation of structural properties and thermal conductivity of Ca2Si at 300 K 1200 K. The cluster atoms model using 768 atoms which composed Ca 512 for cation and Si 256 for anion. Our results exhibits the strong bonding was occurred at Ca-Ca and Ca-Si. Meanwhile, the weak bonding was occurred at Si-Si at high temperature. The kappa exhibits value 3.65 W m(-1) K-1 at 300 K and decreased like exponential curve at high temperature. These finding are strong alternative data for future experimentation study on kappa of Ca2Si. (C) 2017 Elsevier Ltd. All rights reserved.

关键词： Green-Kubo relation function morse-type and busing-ida potential function Pair correlation function Ca-Si thermodynamics

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Evaluating on structural properties and thermal conductivity of Ca 2 Si by molecular dynamics simulation

引用

Materials Today: Proceedings 2018年第6期5卷 14041-14045页

作者： Korakot Matarat Program of Computer Faculty of Science and Technology Sakon Nakhon Rajabhat University Sakon Nakhon 47000 Thailand Simulation Research Laboratory Center of Excellence on Alternative Energy Research and Development Institute Sakon Nakhon Rajabhat University Sakon Nakhon 47000 Thailand

This paper presented the theoretical molecular dynamics evaluation of structural properties and thermal conductivity of Ca 2 Si at 300 K – 1200 K. The cluster atoms model using 768 atoms which composed Ca 512 for cation and Si 256 for anion. Our results exhibits the strong bonding was occurred at Ca–Ca and Ca–Si. Meanwhile, the weak bonding was occurred at Si–Si at high temperature. The κ exhibits value 3.65 W m –1 K –1 at 300 K and decreased like exponential curve at high temperature. These finding are strong alternative data for future experimentation study on κ of Ca 2 Si.

关键词： Green-Kubo relation function morse-type and busing-ida potential function Pair correlation function Ca-Si Thermodynamics

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