Related papers: Materials under high pressure: A chemical perspect…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
The periodic changes in physical and chemical properties of the chemical elements is caused by the periodic change of the ionization energies. The ionization energy of each element is constant and this manifests itself in the periodic…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
High-entropy spinel oxides provide an excellent platform for investigating entropy-stabilized correlated systems with strong configurational disorder. In this work, we systematically study the temperature evolution of the structural and…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Disorder enhances desired properties, as well as creating new avenues for synthesizing materials. For instance, hardness and yield stress are improved by solid-solution strengthening, a result of distortions and atomic size mismatches.…
Solid-state cooling using barocaloric materials is a promising avenue for eco-friendly, inexpensive and highly efficient cooling. To design barocaloric compounds ready for deployment, it is essential to understand their thermodynamic…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…