Mechanisms and nucleation characteristics of the pressure-induced B1-B2 transition in potassium halides: A question of ion hardness and softness

Article Abstract:

Molecular dynamics simulations are used to investigate the transformation of potassium bromide from the B1 to the high-pressure B2 structure type and are compared to pressure-induced phase transition of KF and KCl. A systematic study of potassium halides has provided an explanation for the observed nucleation characteristics, which is expected to be of general relevance to pressure-induced phase transitions in ionic compounds.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Potassium & Sodium Compounds, Potassium & Compounds, Molecular dynamics, Halides, Chemical properties, Atomic properties, Potassium compounds

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First principles calculation of defect formation energies in Sr- and Mg- doped LaGaO3

Article Abstract:

Defect formation energies in Sr- and/or Mg- doped LaGaO3 were evaluated by a first principles calculation, VASP code, combined with thermodynamics theory. Sr(super 2+) and Mg(super 2+) ions are likely to substitute for La(super 3+) and Ga(super 3+) ones, respectively.

Oxygen, Industrial Gas Manufacturing, Industrial gases, Ions, Chemistry, Physical and theoretical, Physical chemistry, Semiconductor doping

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