Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D St...
Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study
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Basel: MDPI AG
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English
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Basel: MDPI AG
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Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (Efor) of Mg substituting Ca was calculated. The adsorption energy (Ead) and configuration of the single wat...
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Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study
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TN_cdi_proquest_journals_2429341325
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2429341325
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2075-163X
E-ISSN
2075-163X
DOI
10.3390/min10080665
