Research Overview

In order to accelerate the discovery of innovative functional materials, it is not sufficient to compute the properties of the end product; it is critical to simulate and validate the assembly processes that take place during synthesis and fabrication. In addition, to design materials relevant to energy technologies, it is essential that the basic mass, charge, and energy transport phenomena involved in energy storage and conversion processes be understood and predicted in heterogeneous materials, inclusive of defects and interfaces.

Software

The four interoperable codes developed by MICCoM are Qbox, WEST, SSAGES and COPSS

Validation

The four validation tasks are defined by their materials focus: Spin Defects, Phase Transformations, Interfaces, and Nanoscale Building Blocks

Data

Dissemination of searchable data (collections and publication notebooks)