A Molecular Dynamics Study of the Influence of Atomic Scale Interfaces on the Coefficient of Thermal Expansion of Composite Materials

G Khare and N Chandra, THERMAL CONDUCTIVITY 29: THERMAL EXPANSION 17, 29, 582-592 (2008).

Coefficient of thermal expansion (CTE) is a key property for any material system that operates under a temperature range. A composite made of two or more materials is generally used when the combination of desired properties cannot be obtained in a single material. CTE of a composite system is determined not only by the properties, distribution and orientation of individual phases forming the composite but also by the thermally induced stresses caused due to the presence of interface between the different materials. Interfaces play a key role in the determination of thermomechanical properties of the composites. In this work, we employ molecular dynamics Simulations based on Morse potential to study the influence of interfacial strength on he coefficient of thermal expansion of he composites. W 0 compare the results of atomistic simulation with the results obtained using popular continuum based models like Eshelby's model.

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