@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} }

- Published 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

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