Multi-scale materials modeling combines existing and emerging methods from diverse scientific disciplines to bridge the wide range of time and length scales that are inherent in a number of essential phenomena and processes in materials science and engineering. In this contribution we demonstrate how novel developments have changed the field in recent years from a descriptive to a predictive ap...

In this paper, we describe initial results of an ongoing research activity involving materials scientists, computer scientists, mathematicians, and physicists from academia, industry and a national laboratory. The present work aims to develop a set of integrated computational tools to predict the relationships among chemistry, microstructure and mechanical properties of multicomponent materials...

We present results of large scale (4000 atoms) atomistic simulations of liquid and amorphous GeTe based on a classical interatomic potential obtained by fitting a huge database of ab-initio energies by means of a Neural Network method. The availability of a reliable classical potential will allow addressing several issues on the properties of phase change materials presently beyond the capabili...

The problem of prediction of finite temperature properties of materials poses great computational challenges. The computational treatment of the multitude of length and time scales involved in determining macroscopic properties has been attempted by several workers with varying degrees of success. This paper will review the recently developed quasicontinuum method which is an attempt to bridge ...

■ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. We discuss promising new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. These methods, hyperdynamics, parallel replica dynamics, tem...

This paper presents the details of a novel battery architecture based on superhydrophobic nanostructured materials. Both electrodes of a battery are formed on nanostructured silicon surfaces that are subsequently treated to make them superhydrophobic, effectively separating the liquid electrolyte from the active electrode materials. A phenomenon called electrowetting that promotes electrolyte p...

The thermoelectric (TE) devices are based on the Seebeck and Peltier effects, which describe the conversion between temperature gradient and electricity. The effectiveness of the material performance can be described by its figure of merit, ZT, which is defined as ZT = T , where a is the Seebeck coefficient of the material, a is the electrical conductivity and K is the total thermal conductivit...