Spontaneous formation of thermodynamically stable Al-Cu-Fe icosahedral quasicrystal from realistic atomistic simulations
M. Mihalkovič, Michael Widom
Abstract
This paper predicts the structure and calculates the free energy of icosahedral AlCuFe. It finds that the structure is stabilized at elevated temperatures by intrinsic disorder due to atomic diffusion and chemical species swaps.
Topics & Concepts
Icosahedral symmetryQuasicrystalPhasonMolecular dynamicsChemical physicsAnharmonicityMaterials scienceCrystallographyChemistryMolecular physicsCondensed matter physicsPhysicsComputational chemistryQuasicrystal Structures and PropertiesMineralogy and Gemology StudiesX-ray Diffraction in Crystallography