Related papers: Structural diversity of molecular nitrogen on appr…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
As phenomena that necessarily emerge from the collective behavior of interacting particles, phase transitions continue to be difficult to predict using statistical thermodynamics. A recent proposal called the topological hypothesis suggests…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
Various theoretical arguments motivate an expectation of a phase transition in matter at extreme densities above nuclear density, accompanied by hopes that gravitational wave observations may reveal the properties of such a transition.…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
Triacylglycerols (TAGs) are among the most important ingredients in food, cosmetic and pharmaceutical products. Many physical properties of such products, incl. morphology, texture and rheology, are determined by the phase behaviour of the…
For multi-stage, displacive structural transitions we present a general framework that accounts for various intermediate modulated phases, elastic constant, phonon and related thermodynamic anomalies. Based on the presence or absence of…
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…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
We study pressurised self-avoiding ring polymers in two dimensions using Monte Carlo simulations, scaling arguments and Flory-type theories, through models which generalise the model of Leibler, Singh and Fisher [Phys. Rev. Lett. Vol. 59,…
We investigate the possible thermodynamic instability in a warm and dense nuclear medium (T<50 MeV and \rho_0<\rho_B< 3\rho_0) where a phase transition from nucleonic matter to resonance-dominated Delta-matter can take place. The analysis…
Considering the density-density correlation function of a concentrated polymer solution with multicomponent solvent we find a phase transition due to the heterogeneity of excluded volume constant. This new phase transition implies a strong…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
It is demonstrated by analyzing real examples that phase transitions in layered crystals occur like all other solid-state phase transitions by nucleation and crystal growth, but have a specific morphology. There the nucleation is epitaxial,…