MD simulations of thermal properties of amorphous metals
Title: MD simulations of thermal properties of amorphous metals
SNIC Project: SNIC 2021/5-253
Project Type: SNIC Medium Compute
Principal Investigator: Susanne Mirbt <>
Affiliation: Uppsala universitet
Duration: 2021-06-01 – 2022-06-01
Classification: 10304 10403


High stiffness, long durability and tunable thermal properties are demands on future materials in very extended fields. One of the most popular and favorable materials in this family are amorphous structures, in particular metallic glasses(MG). Fe, Zr containing MGs' stand out because of their easy and cheap production potentials. Especially, MG's low thermal conductivity opened a door to a variety of new application areas such as space applications, thermal coatings, etc. We studied Fe{0.85}$Zr{0.15} Phononic Glasses (PG) by creating periodic spherical voids in amorphous metallic bulk Fe{0.85}Zr{0.15} using classical molecular dynamics (LAMPS). The lattice thermal conductivity was calculated applying both Green-Kubo and Einstein’s method. We showed that the thermal conductivity can be tuned by varying the void diameter and that there is a critical diameter for stable voids. We plan in the context of a last year PhD project to compute some computationally challenging amorphous structures to investigate the phonons (locons, propagons and diffusons) in these structures including the boson peak. In addition we plan in collaboration with experimental groups to compute the magnetic properties of these amorphous structures.