Tuning of lattice thermal conductivity of amorphous Fe0.85Zr0.15 by nanostructured voids, pressure and temperature

Metallic glasses are known as one of the favorable amorphous materials with their remarkable stiffness, durability and low thermal conductivities. Furthermore, manipulation of lattice thermal conductivity by forming nanostructures is an important route to enhance the performance for several industrial applications. Here, equilibrium molecular dynamics simulations were performed for the generation of metallic glass (MG) Fe0.85Zr0.15 followed by the calculation of lattice thermal conductivity by Green–Kubo method. The amorphicity of our simulated MG is verified through the analysis of radial distribution functions and Voronoi tessellations. Nanostructured spherical voids with varying sphere radii were introduced. We have found that with increasing porosity, the lattice thermal conductivity decreases. We have also studied the dependence of temperature and pressure on thermal conductivity. Finally, our analysis of calculated vibrational densities of states shows interesting behavior of extended and localized modes in various situations of pressure, temperature and size of the nanostructured voids.