Structure identification methods for atomistic simulations of crystalline materials

Tracking Microstructure of Crystalline Materials: A Post-Processing Algorithm for Atomistic Simulations

Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. To understand the fundamental principles that govern material behavior at the atomic scale and directly connect to experimental works, it is necessary to quantify the microstructure of materials simulated with atomistics. Specifically, qu...

Atomistic Simulations of Activated Processes in Materials

Activated processes in materials are important for many of the properties that make them function. Batteries and catalysts are examples for which understanding how the component materials function on a timescale of milliseconds to seconds is critical to making improvements in a rational way. Modeling materials over these long timescales, relative to the timescale of atomic vibrations, is one of...

Electronic Structure of Crystalline Materials

Atomistic Simulations of Flash Memory Materials Based on Chalcogenide Glasses

In the last decade, the market for non-volatile computer storage has experienced rapid growth. However, as the device size scales down, currently used NOR and NAND technology is facing limitations from tunnel oxide and electrostatic interactions between cells (Lacaita & Wouters, 2008). To solve the scaling problems, in the last fifteen years, a number of alternative Flash memory technologies ha...

Thermal transport in phase-change materials from atomistic simulations

Gabriele C. Sosso,1 Davide Donadio,2 Sebastiano Caravati,3 Jörg Behler,4 and Marco Bernasconi1,* 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 53, I-20125 Milano, Italy 2Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany 3Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scien...