Materials under high pressure: A chemical perspective

Abstract

At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the energetic ordering of atomic orbitals shifts, allowing core orbitals to become chemically active, atypical electron configurations to occur, and in some cases, non-atom-centered orbitals to form in the interstices of solid structures. Strange stoichiometries, structures, and bonding motifs result. Crystal structure prediction tools, not burdened by preconceived notions about structural chemistry learned at atmospheric pressure, have been applied to great success to explore phase diagrams at high pressure, identifying novel structures in diverse chemical systems. Several of these have been subsequently observed by experimental investigations, whose access to high-pressure regimes is bolstered by advances in diamond anvil cell and dynamic compression techniques. The joint efforts of experiment and theory have led to particular success in the realm of high-temperature superconductors, identifying many novel phases whose superconducting transition approaches room temperature.

17 pages (35 with references), 6 figures

References in corpus (32)

• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• High-pressure phases of silane
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Pressure-induced decomposition of solid hydrogen sulfide
• What superconducts in sulfur hydrides under pressure, and why
• New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
• Cubic H${}_3$S around 200 GPa: an atomic hydrogen superconductor stabilized by sulfur
• Density functional theory study of phase IV of solid hydrogen
• Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
• First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
• A Periodic Genetic Algorithm with Real-Space Representation for Crystal Structure and Polymorph Prediction
• Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
• Stability of xenon oxides at high pressures
• Phonon-mediated high-temperature superconductivity in ternary borohydride KB${}_2$H${}_8$ around 12 GPa
• Structure prediction based on ab initio simulated annealing for boron nitride
• Interstitial Electronic Localization
• Characterizing the network topology of the energy landscapes of atomic clusters
• A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
• Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure
• Quantitative analysis of nonadiabatic effects in dense H${}_3$S and PH${}_3$ superconductors
• Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion
• Hole-Doped Room-Temperature Superconductivity in H${}_3$S${}_{1-x}$Z${}_x$ (Z=C, Si)
• Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures
• Non-BCS thermodynamic properties of H2S superconductor
• Transformation pathways in high-pressure solid nitrogen: from molecular N${}_2$ to polymeric cg-N
• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• Lithium Subhydrides Under Pressure and their Superatom-Like Building Blocks
• The high-pressure behavior of CaMoO4
• Phonon Dispersion Relation, High-Pressure Phase Stability and Thermal Expansion in YVO4
• X-ray Diffraction and Equation of State of the C-S-H Room-Temperature Superconductor
• High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
• The Li-F-H Ternary System at High Pressures