0 20 15 11 v 2 2 J un 2 00 4 Automating First-Principles Phase Diagram Calculations

@inproceedings{Walle2006021,
  title={0 20 15 11 v 2 2 J un 2 00 4 Automating First-Principles Phase Diagram Calculations},
  author={Axel van de Walle},
  year={2006}
}
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles… CONTINUE READING