Related papers: Crystal Structure of Gold Hydride
A theory is developed to calculate values of the potential energy barriers to structural relaxation in molecular glass formers from the data of static pair correlation function. The barrier height is shown to increase due to increase in…
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 intermetallic $\tau_{11}$ Al$_4$Fe$_{1.7}$Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the $\tau_{11}$ phase through a…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
This work provides a review of crystal growth, crystal structure, compositional details, magnetism, thermodynamic, and transport behavior in the family of the trigonal intermetallic systems Eu$T_2Pn_2$ ($T=$ Cd, Zn; $Pn=$ P, As, Sb; space…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
High quality single crystals of Cs$_2$Au$_2$X$_6$ (X=Br,I) were grown using a ternary self-flux method. Structural refinements based on single crystal X-ray diffraction measurements show that both materials have a distorted perovskite…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
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,…
Uranium manganese germanide, UMn2Ge2, crystallizes in body-centered tetragonal ThCr2Si2 structure with space group I4/mmm, a = 3.993A and c = 10.809A under ambient conditions. Energy dispersive X-ray diffraction was used to study the…
The exponentially strong damping of the conventional Friedel oscillations at elevated temperature T as well as due to disorder poses a severe problem to the Hume-Rothery (HR) stabilization mechanism of amorphous and quasicrystalline alloys.…
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-based materials. Despite the development of elaborate electrode…
Nitrogen, the most abundant element in Earth's atmosphere, exists as a diatomic gas under standard temperature and pressure. In the two-dimensional (2D) limit, atomically thin nitrogen, termed nitrogene, has been theoretically predicted to…
Understanding the physical and chemical mechanisms occurring during the forming process and operation of an organic resistive memory device is a major issue for better performances. Various mechanisms were suggested in vertically stacked…
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…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…
The stability of a quasicrystalline structure, recently obtained in a molecular-dynamics simulation of rapid cooling of a binary melt, is analyzed for binary hard-sphere mixtures within a density-functional approach. It is found that this…