Related papers: The Critical Metallization of Hydrogen in Pressuri…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…
A possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and superconductivity of hydrogen are yet to be unambiguously demonstrated in the laboratory and may require…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The lanthanum-hydrogen system has attracted significant attention following the report of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here, we present the results of our single-crystal X-ray diffraction…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…