Hydrogen and helium are the most abundant elements in the Universe. They are also, in
principle, the most simple. Nonetheless, they display remarkable properties under extreme …

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 …

By adding small amounts of potassium to hydrogen, the energetically preferred compound
KH 6 forms above 70 GPa and metalizes within 166 GPa. Two-layered C 2/m and C 2/c …

Scandium hydrides at high pressures have been investigated by using ab initio density
functional calculations. Although the stable scandium hydride so far known to have the …

The properties of hydrogen at high pressure have wide implications in astrophysics and high-
pressure physics. Its phase change in liquid is variously described as metallization, H 2 …

Chromium hydride is a prototype stoichiometric transition metal hydride. The phase diagram
of Cr-H system at high pressures remains largely unexplored due to the challenges in …

The properties of the hydrogen fluid at high pressures are still of interest to the scientific
community. The experimentally unreachable dynamical properties could provide new …

State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular
dynamics for nuclear motion driven by Born-Oppenheimer forces from the electrons. Almost …

Instead of praises from colleagues, the claim of observation of metallic hydrogen at 495 GPa
by Dias and Silvera met much skepticism, and grew into a public debate at the International …

We present simulated x-ray diffraction patterns (XRD) from molecular dynamics studies of
phase transformations in hydrogen at room temperature. Phase changes can be easily …