Browsing by Author "Van de Walle A."

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FIRST-PRINCIPLES-BASED CALCULATIONS OF THE CACO3-MGCO3 AND CDCO3-MGCO3 SUBSOLIDUS PHASE DIAGRAMS

Burton B.P.; Van de Walle A. (2003)

Planewave pseudopotential calculations of formation energies for several ordered supercells were used as bases for first principles calculations of the CaCO3}-MgCO{3~ and CdCO3}-MgCO{3~ phase diagrams. Calculated phase ...

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