Browsing First Principles Phase Stability (FPPS) Files by Subject "CaCO3-MgCO3, CdCO3-MgCO3, First Principles Phase Diagram Calculations, order-disorder"

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    • CaCO3-MgCO3 and CdCO3-MgCO3 

      Burton, Bejnamin P. (2014-11-20)
      Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...