@article{eae0cde95f144c04aad01cf6de8257e9,
title = "The structure and thermochemistry of K2CO3-MgCO3 glass",
abstract = "Carbonate glasses can be formed routinely in the system K2CO3-MgCO3. The enthalpy of formation for one such 0.55K2CO3-0.45MgCO3 glass was determined at 298 K to be 115.00 ± 1.21 kJ/mol by drop solution calorimetry in molten sodium molybdate (3Na2O·MoO3) at 975 K. The corresponding heat of formation from oxides at 298 K was -261.12 ± 3.02 kJ/mol. This ternary glass is shown to be slightly metastable with respect to binary crystalline components (K2CO3 and MgCO3) and may be further stabilized by entropy terms arising from cation disorder and carbonate group distortions. This high degree of disorder is confirmed by 13C MAS NMR measurement of the average chemical shift tensor values, which show asymmetry of the carbonate anion to be significantly larger than previously reported values. Molecular dynamics simulations show that the structure of this carbonate glass reflects the strong interaction between the oxygen atoms in distorted carbonate anions and potassium cations.",
author = "Wilding, {Martin C.} and Phillips, {Brian L.} and Mark Wilson and Geetu Sharma and Alexandra Navrotsky and Bingham, {Paul A.} and Richard Brooker and Parise, {John B.}",
note = "Funding Information: M.C.W. and P.A.B. would like to acknowledge the funding support from the EPSRC under grant EP/R036225/1. M.W. is grateful for the support from the EPSRC Centre for Doctoral Training, Theory and Modeling in Chemical Sciences, under grant EP/L015722/1. R.A.B. was funded by the NERC Thematic Grant consortium NE/M000419/1. The diffraction study was performed at HPCAT (Sector 16) of the Advanced Photon Source (APS). The Advanced Photon Source is a US DOE Office of Science User facility, operated for the DOE Office of Science by Argonne National Laboratory under contract DEAC02- 06CH11357. Calorimetry at UC Davis was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award DE-FG02ER1474. Funding Information: M.C.W. and P.A.B. would like to acknowledge the funding support from the EPSRC under grant EP/R036225/1. M.W. is grateful for the support from the EPSRC Centre for Doctoral Training, Theory and Modeling in Chemical Sciences, under grant EP/L015722/1. R.A.B. was funded by the NERC Thematic Grant consortium NE/M000419/1. The diffraction study was performed at HPCAT (Sector 16) of the Advanced Photon Source (APS). The Advanced Photon Source is a US DOE Office of Science User facility, operated for the DOE Office of Science by Argonne National Laboratory under contract DE-AC02-06CH11357. Calorimetry at UC Davis was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award DE-FG02ER1474. Publisher Copyright: Copyright {\textcopyright} 2019 Materials Research Society.",
year = "2019",
month = oct,
day = "14",
doi = "10.1557/jmr.2019.250",
language = "English (US)",
volume = "34",
pages = "3377--3388",
journal = "Journal of Materials Research",
issn = "0884-2914",
publisher = "Materials Research Society",
number = "19",
}