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Na-Doped Pb(S,Se,Te) CALPHAD Assessment

Peters, Matthew; Peters, Matthew (2018-08-02)

The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ...

NaCl-KCl

Burton, Bejnamin P.; van de Walle, Axel

First principles phase diagram calculations were performed for the system NaCl-KCl. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with- ...

NaCl–KCl: The role of excess vibrational entropy

Burton, Benjamin P. (2013-04-08)

First principles phase diagram calculations were performed for the system NaCl–KCl. Plane-wave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ...

NaNbO3–KNbO3: Can spinodal decomposition generate relaxor ferroelectricity?

Burton, Benjamin P. (2013-04-08)

First principles based phase diagram calculations were performed for the system (1−X) NaNbO3–(X) KNbO3. Plane wave pseudopotential calculations of formation energies were used as a basis for fitting a cluster expansion ...