Calculations of thermal conductivities of materials with nanostructures in use of the Monte Carlo method and molecular dynamics method

**計畫名稱：**Calculations of thermal conductivities of materials with nanostructures in use of the Monte Carlo method and molecular dynamics method

**所屬單位：**機械工程學系

**研究團隊：**計算流力實驗室

**計畫主持人：**黃美嬌

**研究人員：**劉亮君

**資源需求：**Intel Fortran complier, IMSL

**使用期間：**2007/08~

**研究主題：**

Calculations of thermal conductivities of materials with nanostructures in use of the Monte Carlo method and molecular dynamics method

**研究內容概述：**

When the characteristic size of modern electronic devices shrinks down to sub-micro or even nano regime, traditional analytical techniques in continuum regime are no longer applicable. Particle behaviors, even wave behaviors must be considered to correctly evaluate material physical properties at the corresponding size. Two branches of numerical methods to capture the particle behaviors, Monte Carlo methods and molecular dynamics, are thus of interest.

Recent experiments have demonstrated a remarkable reduction in the thermal conductivity of materials with nanostructures, such as supperlattice thin-films/nanowires and nanoparticle composites, compared to their bulk counterpart or alloy. This reduction is favored in the thermoelectric applications. To design, analyze, and optimize such materials, both theoretical models and computational simulations are desired. The Monte Carlo method traces the particle motion inside a material and evaluates the material properties on a statistical frame work. The molecular dynamics simulations on the other hand calculate directly the inter-molecular interactions and trace the molecular motion from the first principle. Canonical and/or microcannonical ensembles are then collected and material properties are evaluated through equilibrium or nonequilibrium thermodynamics. Both methods involve a tremendously large amount of computational time. Parallel computations are thus required.

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