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• W2075192717 abstract "Abstract The electrical conductance of ammonium perchlorate has been theoretically investigated by a computer simulation technique using a polarizable point-ion model. The cohesive energy of the crystal was obtained from a Born-Harber cycle calculation. The Born-Mayer repulsive parameter was obtained from the crystal binding energy. The relaxation of approximately 50 ions was accounted for by exact calculation of the repulsive, electrostatic, and polarization energies. Twenty-one defect calculations were performed in all. Based on these calculations, a novel turnstile mechanism involving slow synchronous rotations of the perchlorate ions to allow passage of ammonium ions is proposed for vacancy migration, which accounts for the high-temperature electrical conductance. The energy of formation of a Schottky defect pair was calculated to be 1.66 eV, and the activation energy for migration of a vacancy was found to be 4.53 eV." @default.
• W2075192717 created "2016-06-24" @default.
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• W2075192717 date "1973-07-01" @default.
• W2075192717 modified "2023-09-27" @default.
• W2075192717 title "Computer simulation of defects in ammonium perchlorate" @default.
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• W2075192717 doi "https://doi.org/10.1016/0022-4596(73)90135-7" @default.
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