Related papers: Ground state dynamically stable phases for fluorin…
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…
The fluorite to pyrochlore phase transition in La2Zr2O7 has been studied in the literature for decades in the context of thermal barrier coatings and reinforcement materials. However, the nature of the phase transition in this system is…
Advancements in the synthesis of faceted nanoparticles and colloids have spurred interest in the phase behavior of polyhedral shapes. Regular tetrahedra have attracted particular attention because they prefer local symmetries that are…
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Scale-free phase-field approach (PFA) at large strains and corresponding finite element method (FEM) simulations for multivariant martensitic phase transformation (PT) from cubic Si I to tetragonal Si II in a polycrystalline aggregate are…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
We have systematically studied the mechanical stability of group V transition metal carbides TMC$_2$ (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density…
We investigate structural and dynamical properties of moderately polydisperse emulsions across an extended range of droplet volume fractions phgr, encompassing fluid and glassy states up to jamming. Combining experiments and simulations, we…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…
We study the phase behavior of bowl-shaped particles using computer simulations. These particles were found experimentally to form a meta-stable worm-like fluid phase in which the bowl-shaped particles have a strong tendency to stack on top…
Topological phases, quite generally, are difficult to come by. They either occur under rather extreme conditions (e.g. the quantum Hall liquids, which require high sample purity, strong magnetic fields and low temperatures) or demand fine…
To quickly screen for single-phased multi-principal-element materials, a so-called entropy forming ability (EFA) parameter is sometimes used as a descriptor. The higher the EFA, the higher is the propensity to form a single-phase structure,…
We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…
The structure of dielectric perovskite BaZrO$_3$, long known to be cubic at room temperature without any structural phase transition with variation of temperature, has been recently disputed to have different ground state structures with…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
We investigate the crystal structure and lattice vibrations of Sr$_2$IrO$_4$ by a combined phonon Raman scattering and x-ray powder diffraction experiment under pressures up to $66$ GPa and room temperature. Density functional theory (DFT)…