Deep potentials for materials science

T Wen, L Zhang, H Wang, E Weinan… - Materials …, 2022 - iopscience.iop.org
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Phase diagram of a deep potential water model

L Zhang, H Wang, R Car, WE - Physical review letters, 2021 - APS
Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …

Weinan E, David J Srolovitz. Deep potentials for materials science

T Wen, L Zhang, H Wang - Materials Futures, 2022 - materialsfutures.org
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Structure and properties of two superionic ice phases

VB Prakapenka, N Holtgrewe, SS Lobanov… - Nature Physics, 2021 - nature.com
In the phase diagram of water, superionic ices with highly mobile protons within the stable
oxygen sublattice have been predicted at high pressures. However, the existence of …

Phase behaviours of superionic water at planetary conditions

B Cheng, M Bethkenhagen, CJ Pickard, S Hamel - Nature physics, 2021 - nature.com
Most water in the Universe may be superionic, and its thermodynamic and transport
properties are crucial for planetary science but difficult to probe experimentally or …

Evidence and stability field of fcc superionic water ice using static compression

G Weck, JA Queyroux, S Ninet, F Datchi, M Mezouar… - Physical Review Letters, 2022 - APS
Structural transformation of hot dense water ice is investigated by combining synchrotron x-
ray diffraction and a laser-heating diamond anvil cell above 25 GPa. A transition from the …

Improved and always improving: Reference formulations for thermophysical properties of water

AH Harvey, J Hrubý, K Meier - Journal of Physical and Chemical …, 2023 - pubs.aip.org
This Review presents the state of knowledge of the thermophysical properties of water in all
its phases and the reference formulations that provide standardized, recommended values …

Stability of high-temperature salty ice suggests electrolyte permeability in water-rich exoplanet icy mantles

JA Hernandez, R Caracas, S Labrosse - Nature Communications, 2022 - nature.com
Electrolytes play an important role in the internal structure and dynamics of water-rich
satellites and potentially water-rich exoplanets. However, in planets, the presence of a large …

Nucleation and growth of crystalline ices from amorphous ices

CM Tonauer, LR Fidler, J Giebelmann… - The Journal of …, 2023 - pubs.aip.org
We here review mostly experimental and some computational work devoted to nucleation in
amorphous ices. In fact, there are only a handful of studies in which nucleation and growth in …

Phase transition kinetics of superionic H2O ice phases revealed by Megahertz X-ray free-electron laser-heating experiments

RJ Husband, HP Liermann, JD McHardy… - Nature …, 2024 - nature.com
H2O transforms to two forms of superionic (SI) ice at high pressures and temperatures,
which contain highly mobile protons within a solid oxygen sublattice. Yet the stability field of …