Simulation of a defect region in KDP crystals doped with divalent iron ions. Comparison of defects induced by di-and trivalent metals

Growth and properties of Ba‐doped KDP crystals

“…Impurities such as Fe 3+ , Cr 3+ , Al 3+ have noticeable effects on the growth rate, morphology and quality of KDP-type crystals grown from aqueous solution [1]. T. A. Eremna et al [2][3][4][5][6][7] also reported that the addition of a small amount of bivalent ions with larger ionic radii like Ca 2+ , Sr 2+ and Ba 2+ strongly retarded the crystal growth rate of KDP in aqueous solutions. Until now, the effect of these impurities on the crystallization process of the KDP-type crystals has not been born out very clearly, so it is necessary to do further research.…”

On the mechanism of impurity influence on growth kinetics and surface morphology of KDP crystals—I: defect centres formed by bivalent and trivalent impurity ions incorporated in KDP structure—theoretical study

“…The effective charges of H + , K + , P 5+ and O 2À 2 ions (+0.89e, +0.98e, +1.80e and À1.14e, respectively) are taken according to the results of modelling of ideal KDP structure [18]. In the case of the impurity ions, the effective charges are assumed to be equal to 1.90e and 2.70e for Me 2+ and Me 3+ ions [19], respectively. However, it should be pointed out that value of the effective charge depends on the position of ion incorporation.…”

“…Refs. [18][19][20]), the Me X+ -O bond was considered as a purely ionic one (Me X+ denotes an X-valent impurity ion). Such an assumption was convenient and made it possible to reveal the principal peculiarities of defect centres formed by Me 2+ and Me 3+ ions in KDP crystals (e.g.…”

Thermal analysis, Raman spectroscopy and complex impedance analysis of Cu2+-doped KDP

“…This work presents the evolution of the Raman spectra of single crystal of pure KDP and Cu 2+ -doped KDP (Cu-KDP) when the temperature is raised from 303 to 503 K. Raman scattering method has been successfully used to reveal structural information about a wide variety of inorganic compounds: phosphate solid acids [23,24] and sulfate [18,25,26]. In particular, Raman spectroscopy is used to demonstrate the effect of heating on the partial decomposition of KDP [25,27].…”