We report the first discovery of pure face-centered-cubic (fcc) Ru nanoparticles. Although the
fcc structure does not exist in the bulk Ru phase diagram, fcc Ru was obtained at room …

Density functional theory (DFT) is a powerful tool to study heterogeneous catalysis
nowadays. In past decades, numerous DFT calculations have been conducted to investigate …

There is untapped potential for materials whose crystal structures are unobtainable in the
bulk state. Several examples of such structures have been found in nanomaterials, and …

Predictions on the mechanical behavior of metals and alloys with a hexagonal close-packed
(HCP) lattice under dynamic influences in a wide range of temperatures are in demand for …

In this work we present the melting curves of hafnium and zirconium obtained using
quantum molecular dynamics calculations. The mean-square displacements computed …

Certain systems feature phases that are dynamically unstable at 0 K but are stabilized by
vibrations at higher temperatures. Treatment of these phases by conventional 0-K methods …

Transition metal nitrides, particularly those of 5d metals, are known for their outstanding
properties, often relevant for industrial applications. Among these metal elements, tungsten …

We have designed and implemented a new experimental system for fast mapping of crystal
structures and other structural features of materials under high pressure at the High …

The reaction of ZrH2 and HfH2 with molecular hydrogen was studied by in situ X-ray
diffraction in a diamond anvil cell at room temperature at high pressures of up to 39 GPa …

Molecular dynamics (MD) simulations are carried out to comprehensively investigate the
Hugoniot curve, isotherms, isentropes, and internal energy, as well as the Mie-Grüneisen …