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Phase diagrams of materials from first-principles simulations
Dr. Roberto Car of the Dept. of Condensed Matter Physics, University of Geneva, Switzerland discussed phase diagrams of materials from first-principles simulations. Prediction of phase transformations in real materials from first-principles microscopic quantum theory is a long standing goal of condensed matter physics. Considerable progress in this direction has been achieved over the last decade on the basis of accurate quantum-mechanical calculations of the electronic total energy. These studies were restricted to the zero temperature phase diagram. Recent progress has allowed to extend these calculations also to finite temperature by means of first-principles simulations, taking into account density, shape and temperature fluctuations. Dr. Car reviews some of the novel results of these simulations with emphasis on solid-solid and solid-liquid transitions.
- "Dr. Roberto Car of the Dept. of Condensed Matter Physics, University of Geneva, Switzerland discussed phase diagrams of materials from first-principles simulations. Prediction of phase transformations in real materials from first-principles microscopic quantum theory is a long standing goal of condensed matter physics. Considerable progress in this direction has been achieved over the last decade on the basis of accurate quantum-mechanical calculations of the electronic total energy. These studies were restricted to the zero temperature phase diagram. Recent progress has allowed to extend these calculations also to finite temperature by means of first-principles simulations, taking into account density, shape and temperature fluctuations. Dr. Car reviews some of the novel results of these simulations with emphasis on solid-solid and solid-liquid transitions."@en
- "Phase diagrams of materials from first-principles simulations"@en