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Chalcogenide alloys are materials of interest for optical recording and non-volatile memories. We perform ab-initio molecular dynamics simulations aiming at shading light onto the structure of amorphous Ge2Sb2Te5 (GST), the prototypical material in this class. First principles simulations show that amorphous GST obtained by quenching from the liquid phase displays two types of short range order. One third of Ge atoms are in a tetrahedral environment while the remaining Ge, Sb and Te atoms display a defective octahedral environment, reminiscent of cubic crystalline GST.
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial estimate of
We demonstrate here a controllable variation in the Casimir force. Changes in the force of up to 20% at separations of ~100 nm between Au and AgInSbTe (AIST) surfaces were achieved upon crystallization of an amorphous sample of AIST. This material is
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN) representati
Yield stress fluids display complex dynamics, in particular when driven into the transient regime between the solid and the flowing state. Inspired by creep experiments on dense amorphous materials, we implement mesocale elasto-plastic descriptions t
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--