Related papers: Pressure-Temperature Phase Diagram and $\lambda$-T…
The competition between Coulomb repulsion and kinetic energy in correlated systems can allow electrons to crystallize into Wigner solids. Despite researches across diverse two-dimensional Wigner platforms, the microscopic melting processes…
Sm-doped BiFeO3 compacted powders with composition across the morphotropic phase boundary region were prepared by sol-gel method. Crystal structure, morphology and magnetic state of the compounds were analyzed as a function of dopant…
The nature of freezing and melting transitions for a system of model colloids interacting by a DLVO potential in a spatially periodic external potential is studied using extensive Monte Carlo simulations. Detailed finite size scaling…
We study the structural phase transition, originally associated with the highest superconducting critical temperature $T_c$ measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
Polycrystalline samples of SmIr2Si2 formed at room temperature both the low temperature phase (LTP) and the metastable high temperature phase (HTP), respectively, depending on the heat treatment. The samples were studied by X-ray powder…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition in dense liquid deuterium, but with an approximately 95 GPa…
Manipulating surface topography is one of the most promising strategies for increasing the efficiency of numerous industrial processes involving droplet contact with superheated surfaces. In such scenarios, the droplets may immediately boil…
Melting is an everyday phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultrafast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the…
Thermodynamics of clusterized matter is studied in the framework of statistical models with non-interacting cluster degrees of freedom. At variance with the analytical Fisher model, exact Metropolis simulation results indicate that the…
Ultrafast melting is fundamentally a structural transition of the ionic lattice, but this rearrangement also reshapes the electronic properties by changing the energy landscape and scattering mechanisms. Although the electrons react almost…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…