First principles simulations of energy materials

Enabling Materials Discoveries with Predictive First Principles Simulations

First principles simulations

In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order to extend the reach of the method. Mo...

First-principles energy and stress fields in defected materials

Abstract New methods are presented for microscopically characterizing defects in materials in terms of local energy and stress fields calculated at the firstprinciples level of theory. These fields provide a quantitative measure of the local disturbance created by defect-induced electronic and atomic inhomogeneities in a solid. The local stress density σαβ(r) is computed by explicitly evaluatin...

Thermal properties of materials from first principles

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...

First - principles studies of CrN - based materials