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- W2185157841 abstract "The type A carbonate hydroxylapatite (C-HAp) with a CO2 - -radical replaced two hydroxyls in the channel (C-HAp/CO2 - structure) and possible accompanying defects (a Ca 2+ vacancy (□Ca) and an O - -center (a H + vacancy) have been investigated by computer modeling using the GULP program. The most stable structures at the temperatures Т = 298, 873, 1073 and 1173 K have been established. The C-HAp/CO2 - structure is the most stable at Т = 298 and 873 K. The C-HAp/{CO2 - + O - } structure with the neighbouring CO2 - -radical and O - -center in the channel is the most stable at higher temperatures. The temperature growth leads to noticeable changes of the CO2 - -radical configuration and the nearest structural environment, in accordance with the temperature ranges of transformations of apatite structures: disappearance of □Ca at Т = 873 K results in structure ordering, removal of protons at T = 1073 and 1173 K - in appearance of oxygen ions in the channels. The obtained data complement and are in agreement with experimental and theoretical investigations of type A C-HAp. The temperature range of existence of the most stable C-HAp/{CO2 - + O - } structure corresponds to EPR data about the associate forming and growth of precursor amounts of CO2 - -radicals and O - -centers in type A C-HAp at these temperatures." @default.
- W2185157841 created "2016-06-24" @default.
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- W2185157841 date "2014-01-01" @default.
- W2185157841 modified "2023-09-26" @default.
- W2185157841 title "The study of temperature effect on the structure and environment of CO 2 - radical in carbonate hydroxylapatite by computer modeling" @default.
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