Year: 2022
Type: article
Abstract: Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our large-scale molecular-dynamics simulations with a machine-learning potential indicate that, amongst these bcc ice phases, ices VII, VII' and X are the same thermodynamic phase under different conditions, whereas superionic ice VII″ has a first-order phase boundary with ice VII'. Moreover, at about 300 GPa, the transformation between ice X and the Pbcm phase has a sharp structural change but no apparent activation barrier, whilst at higher pressures the barrier gradually increases. Our study thus clarifies the phase behaviour of the high-pressure ices and reveals peculiar solid-solid transition mechanisms not known in other systems.
Source: Nature Communications
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $6,328
Funders: U.S. Department of Energy, Research Councils UK, University of Cambridge, European Commission, Office of Science, National Nuclear Security Administration, Engineering and Physical Sciences Research Council, Fusion Energy Sciences, Laboratory Directed Research and Development, Lawrence Livermore National Laboratory, H2020 Marie Skłodowska-Curie Actions
Awards: G1079865228, G1356433355, G14554683, G1974706823, G2145270357, G217780377, G2285105350, Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics, G2589133763, G358276009, G3669113783, G4343739756, G4554154812, G4576448283, G4744444288, G5368029276, G5630301777, G5637834324, G574795485, G6017516655, G6661763476, G69709960, Exploring interfaces in ice giant planets using multi-scale molecular dynamics simulations, G754913600, G895790057, G991281326
OpenAlex ID: W4290989482