Ab initio simulations of α- and β-ammonium carbamate (NH4·NH2CO2), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffraction

Howard, C.M.; Wood, I.G.; Knight, K.S.; Fortes, A.D.

doi:10.1107/S2052520622002645

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 14
Calculated enthalpy difference between β-ammonium carbamate (normalized to zero) and α-ammonium carbamate (red squares). Enthalpies were output from the dispersion-corrected simulations of CASTEP, with the lines a simple polynomial fit (solid) and a linear fit (dashed) to the points.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 459-475

https://doi.org/10.1107/S2052520622002645

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