Related papers: Predicting crystal structures: the Parrinello-Rahm…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Classical Hamiltonian systems with conserved charges and those with constraints often describe dynamics on a pre-symplectic manifold. Here we show that a pre-symplectic manifold is also the proper stage to describe autonomous energy…
I discuss the behaviour of Group 1 and 2 elements under pressure, describing crystallography based on diamond anvil pressure cell experiments and electronic structure calculations. In addition to these precise methods, we discuss more…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…
The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…
The energetic evaluations of graphite-to-diamond transition by electron irradiation are performed. The heat conduction problem is solved for the diamond synthesis when a pulse-periodic source of energy is located within a graphite cylinder;…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
Intense femtosecond x-ray pulses produced by an x-ray free-electron laser can trigger irreversible structural transitions in crystalline solids. For instance, irradiation of diamond can lead to graphitization and, at higher deposited doses,…
Crystallization pressure drives deformation and damage in monuments, buildings and the Earth's crust. Even though the phenomenon has been known for 170 years there is no agreement between theoretical calculations of the maximum attainable…
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…