Materials discovery at high pressures
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 …
of materials, because it reduces interatomic distances and profoundly modifies electronic …
Solids, liquids, and gases under high pressure
Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …
application was previously limited by the available pressure vessels and probes. The …
Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity
Room-temperature superconductivity has been a long-held dream and an area of intensive
research. Recent experimental findings of superconductivity at 200 K in highly compressed …
research. Recent experimental findings of superconductivity at 200 K in highly compressed …
The metallization and superconductivity of dense hydrogen sulfide
Hydrogen sulfide (H 2 S) is a prototype molecular system and a sister molecule of water (H 2
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …
Two-dimensional boron monolayer sheets
Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-
standing flat monolayer structures, evidenced by recent successful synthesis of single …
standing flat monolayer structures, evidenced by recent successful synthesis of single …
Particle-swarm structure prediction on clusters
We have developed an efficient method for cluster structure prediction based on the
generalization of particle swarm optimization (PSO). A local version of PSO algorithm was …
generalization of particle swarm optimization (PSO). A local version of PSO algorithm was …
[HTML][HTML] The physics behind water irregularity
The notion of asymmetrical Hydrogen Bond (O: HO) Cooperativity and Polarizability (HBCP)
has enabled exploration of the core physics behind irregularities of water and ice …
has enabled exploration of the core physics behind irregularities of water and ice …
Global structural optimization of tungsten borides
Tungsten borides are among a distinct class of transition-metal light-element compounds
with superior mechanical properties that rival those of traditional superhard materials. An in …
with superior mechanical properties that rival those of traditional superhard materials. An in …
Rich proton dynamics and phase behaviours of nanoconfined ices
Water confined in nanopores is ubiquitous in geological, planetary and biological
environments and in nanofluidic settings. Understanding the phase behaviour and proton …
environments and in nanofluidic settings. Understanding the phase behaviour and proton …
Perspective: Crystal structure prediction at high pressures
Y Wang, Y Ma - The Journal of chemical physics, 2014 - pubs.aip.org
Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …
information has recently become a topic of considerable interest. We here present a short …