Materials discovery at high pressures

L Zhang, Y Wang, J Lv, Y Ma - Nature Reviews Materials, 2017 - nature.com
Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

High-pressure studies with x-rays using diamond anvil cells

G Shen, HK Mao - Reports on progress in Physics, 2016 - iopscience.iop.org
Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-
pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; …

Experimental evidence for superionic water ice using shock compression

M Millot, S Hamel, JR Rygg, PM Celliers, GW Collins… - Nature Physics, 2018 - nature.com
In stark contrast to common ice, I h, water ice at planetary interior conditions has been
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …

[KNJIGA][B] Ab initio molecular dynamics: basic theory and advanced methods

D Marx, J Hutter - 2009 - books.google.com
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

Dynamic-to-static switch of hydrogen bonds induces a metal–insulator transition in an organic–inorganic superlattice

Z **e, R Luo, T Ying, Y Gao, B Song, T Yu, X Chen… - Nature Chemistry, 2024 - nature.com
Hydrogen bonds profoundly influence the fundamental chemical, physical and biological
properties of molecules and materials. Owing to their relatively weaker interactions …

Mass-radius relationships for solid exoplanets

S Seager, M Kuchner, CA Hier-Majumder… - The Astrophysical …, 2007 - iopscience.iop.org
We use new interior models of cold planets to investigate the mass-radius relationships of
solid exoplanets, considering planets made primarily of iron, silicates, water, and carbon …

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

M Ceriotti, J More, DE Manolopoulos - Computer Physics Communications, 2014 - Elsevier
Recent developments in path integral methodology have significantly reduced the
computational expense of including quantum mechanical effects in the nuclear motion in ab …

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 …

The Chemical Imagination at Work in Very Tight Places

W Grochala, R Hoffmann, J Feng… - Angewandte Chemie …, 2007 - Wiley Online Library
Pressure and temperature influence all properties of a chemical system. And determine the
fate of a chemical reaction. Gases—and phase and chemical equilibria involving gaseous …

Multiple superionic states in helium–water compounds

C Liu, H Gao, Y Wang, RJ Needs, CJ Pickard, J Sun… - Nature Physics, 2019 - nature.com
Superionic states are phases of matter that can simultaneously exhibit some of the
properties of a liquid and of a solid. For example, in superionic ice, hydrogen atoms can …