Short range order and network connectivity in amorphous AsTe<sub>3</sub>: a first principles, machine learning, and XRD study
Gaëlle Delaizir, A. Piarristeguy, A. Pradel, Olivier Masson, Assil Bouzid
Abstract
The atomic scale structure of amorphous AsTe<italic>3</italic> is investigated through coupling X-ray diffraction, and realistic structural models issued from <italic>ab initio</italic> molecular dynamics and machine learning based interatomic potentials.
Topics & Concepts
Homopolar motorAmorphous solidDiffractionCoordination numberAb initioAtomic unitsMolecular dynamicsMaterials scienceCrystallographyChemical physicsMolecular physicsPhysicsChemistryComputational chemistryOpticsQuantum mechanicsIonMagnetPhase-change materials and chalcogenidesMachine Learning in Materials ScienceCrystal Structures and Properties