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Now showing items 256-275 of 381
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Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(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
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
(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?
(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 ...