Abstract
In this study, we investigated thermal and mechanical properties of a compositional graded SiGe nano thin-film using molecular dynamics techniques. Stillinger-Weber potentials were employed to calculate interatomic interactions between Si and Ge atoms, and combined models with different atomic compositions were constructed in order to estimate influences of a compositional gradient on thermal and mechanical properties. Our results show that a large gradient of atomic compositions induces a large misfit energy and stress regardless of boundary conditions. Moreover, the misfit stress brings about changes in elastic properties, and thus elastic constants misfits of combined models become diminished. DOS analyses represent a change of vibration mode around an interface of combined models, implying a change in thermal properties.
