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From configuration space to thermodynamic space: Predicting new inorganic solids via global exploration of their energy landscapes

Published online by Cambridge University Press:  01 February 2011

J. C. Schön  and
M. Jansen
J. C. Schön
Affiliation:
Max-Planck-Institute for Solid State Research, D-70569 Stuttgart, Germany
M. Jansen
Affiliation:
Max-Planck-Institute for Solid State Research, D-70569 Stuttgart, Germany
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Abstract

We present a general approach to predict new inorganic solid compounds as a function of pressure, composition and temperature. Our method is based on the global exploration of the energy and enthalpy landscapes of the chemical system, followed by the construction of the corresponding free energy/enthalpy landcsapes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF7.1
Copyright
Copyright © Materials Research Society 2005

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References

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