Related papers: Transformation pathways in high-pressure solid nit…
The temperature-induced orthorhombic to cubic phase transition in Li2C2 is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well described within the phonon theory, and a dynamically…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional…
Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
In this paper, we investigate the structure of condensation fronts from warm diffuse gas to cold neutral medium (CNM) under the plane parallel geometry. The solutions have two parameters, the pressure of the CNM and the mass flux across the…
Molecular clouds, which harbor the birthplaces of stars, form out of the atomic phase of the interstellar medium (ISM). We aim to characterize the atomic and molecular phases of the ISM and set their physical properties into the context of…
For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
A physics-based analytical model describing the phase transition from crystalline to conformationally disordered (condis) crystalline phase is developed. In the model, the free energy is written as a function of temperature and the lattice…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by X-ray and neutron powder diffraction techniques. For the first time it is shown that the structure of the pressure-induced…
The equation of state of nuclear matter suggests that at suitable beam energies the disassembling hot system formed in heavy ion collisions will pass through a liquid-gas coexistence region. Searching for the signatures of the phase…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…