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 …

Computational predictions of energy materials using density functional theory

A Jain, Y Shin, KA Persson - Nature Reviews Materials, 2016 - nature.com
In the search for new functional materials, quantum mechanics is an exciting starting point.
The fundamental laws that govern the behaviour of electrons have the possibility, at the …

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

E Zurek, W Grochala - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Experimental studies of compressed matter are now routinely conducted at pressures
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …

Formation of ammonia–helium compounds at high pressure

J Shi, W Cui, J Hao, M Xu, X Wang, Y Li - Nature Communications, 2020 - nature.com
Uranus and Neptune are generally assumed to have helium only in their gaseous
atmospheres. Here, we report the possibility of helium being fixed in the upper mantles of …

Metallization of shock-compressed liquid ammonia

A Ravasio, M Bethkenhagen, JA Hernandez… - Physical Review Letters, 2021 - APS
Ammonia is predicted to be one of the major components in the depths of the ice giant
planets Uranus and Neptune. Their dynamics, evolution, and interior structure are …

High Pressure and High Temperature Synthesis of the Iron Pernitride FeN2

D Laniel, A Dewaele, G Garbarino - Inorganic chemistry, 2018 - ACS Publications
The high pressure chemistry of transition metals and nitrogen was recently discovered to be
richer than previously thought, due to the synthesis of several transition metal pernitrides …

Observation of a plastic crystal in water–ammonia mixtures under high pressure and temperature

H Zhang, F Datchi, L Andriambariarijaona… - The Journal of …, 2023 - ACS Publications
Solid mixtures of ammonia and water, the so-called ammonia hydrates, are thought to be
major components of solar and extra-solar icy planets. We present here a thorough …

Stabilization of ammonia-rich hydrate inside icy planets

V Naden Robinson, Y Wang, Y Ma… - Proceedings of the …, 2017 - National Acad Sciences
The interior structure of the giant ice planets Uranus and Neptune, but also of newly
discovered exoplanets, is loosely constrained, because limited observational data can be …

Pressure-induced chemistry in a nitrogen-hydrogen host–guest structure

DK Spaulding, G Weck, P Loubeyre, F Datchi… - Nature …, 2014 - nature.com
New topochemistry in simple molecular systems can be explored at high pressure. Here we
examine the binary nitrogen/hydrogen system using Raman spectroscopy, synchrotron X …

Chemical reaction mechanisms of solid state ammonia and hydrogen under high pressure

J Miao, S He, K He, K Ding, W Dai, C Lu - Physical Review Materials, 2024 - APS
Ammonia is the most stable compound of nitrogen and hydrogen at ambient pressure.
However, the chemical reaction of nitrogen and hydrogen is more complex and difficult to …