TED-AJ03-405 MODELING OF THERMAL TRANSPORT OF METAL CLUSTER FROM DFT CALCULATIONS

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概要

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• Transport properties of solid state materials define the thermal energy transfer in the system through the energy flux that consists of the nuclear and electronic parts and can be predicted with Green-Kubo equation. The energy flux due to the nuclei motion can be obtained by molecular dynamics (MD) method. The electronic part of the energy flux in the system should be estimated through the correlation function of probability current defined by the wave function of the system. The set of static electronic wave functions can be obtained self-consistently in ab initio MD calculations. The purpose of the present study is to apply it to the clusters and nanosize objects. As a first step, the comparison of wave functions and energy eigenvalues has been done for crystalline bulk, surface and cluster structures of the same species. In order to estimate changes to the cluster characteristics, we compared energy characteristics of the 4-atom cluster of Ti with the single layer surface and bulk. The density functional (DFT) plane wave calculations of electronic energy in s olids are carried out using the pseudopotential for s and d valence electrons of these transition metal atoms. The LDA approximation of exchange and correlation energy is utilized. Obtained total and Fermi energies are for the bulk, single layer and small cluster with the same lattice vector. Cluster size of small number of atoms strongly reduces the Fermi energy relative to the surface layer and even more to the bulk. The value of the total energy of cluster is almost 3 times lower then that of the bulk. Connection with the electronic energy flux is considered.

• 一般社団法人日本機械学会の論文

著者

• Yabe Akira

  Research Center For Advanced Manufacturing On Nanoscale Science And Engineering National Institute O

• ZOLOTOUKHINA Tatiana

  Research Center for Advanced Manufacturing on Nanoscale Science and Engineering, National Institute

• Zolotoukhina Tatiana

  Research Center For Advanced Manufacturing On Nanoscale Science And Engineering National Institute O

• Yabe Akira

  Research Center For Advanced Manufacturing Based On Nanoscale Science And Engineering National Insti

関連論文

• TED-AJ03-405 MODELING OF THERMAL TRANSPORT OF METAL CLUSTER FROM DFT CALCULATIONS
• A13-102 NANOTECHNOLOGY AND THERMAL ENGINEERING
• Thermal Transport at Nano- and Atomic Scale : Quantum Molecular Dynamics (QMD) and Electronic Structure Approach
• QMD Physics of Joule Heating of Nano-Wires and Nano-Thin-Films

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