Related papers: Transformation pathways in high-pressure solid nit…
A high-efficient one-step synthesis of cubic gauche polymeric nitrogen was developed just by thermal treatment of KN3 powders. The Raman and infrared spectra confirm the formation of polymeric nitrogen networks. Thermogravimetric…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are not amenable to direct visual…
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion…
Using a combination of isothermal-isobaric Monte Carlo and microcanonical molecular dynamics we investigate the relation between structure and self-diffusion in various phases of a model liquid crystal using the Gay-Berne-Kihara potential.…
Pressure-induced magnetic quantum phase transition of CeRhIn$_5$ is described from first principles based on a realistic Kondo lattice model. Simulations of CeRhIn$_5$ above ambient pressure up to P=5 [GPa] show that it is driven from an…
We study the thermodynamics of asymmetric nuclear matter using a mean field approximation with a Skyrme effective interaction, in order to establish its phase diagram and more particularly the influence of isospin on the order of the…
Powder X-ray diffraction experiments under pressure up to $\sim$10 GPa were performed on tetragonal CeFeSi-type $R$MnSi ($R$ = La, Ce, Pr, Nd). A structural phase transition was observed in CeMnSi at a critical pressure of $P_{\rm s}$…
The transport coefficients of a dilute gas of inelastic hard spheres immersed in a molecular gas are determined. We assume that the number density of the granular gas is much smaller than that of the surrounding molecular gas, so that the…
An original mechanism is proposed for a pressure-induced transformation of orthorhombic C12 from ground state normal pressure (NP) sp2/sp3 allotrope to ultra-dense and ultra-hard HP sp3 form. Upon volume decrease, the trigonal C=C parallel…
We present results of \textit{ab initio} molecular dynamics study of a structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the chain-breakage phenomenon recently observed experimentally by Liu…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
We describe phase transitions in the heavy quark potential in planar gauge theories having wrapped D5-brane string duals. A new phase transition, previously unnoticed in these models, is driven by the source of a large dimension operator.…
We report Monte Carlo simulations of the self-assembly of supramolecular polymers based on a model of patchy particles. We find a first-order phase transition, characterized by hysteresis and nucleation, toward a solid bundle of polymers,…
Nitrogen is frequently included in chemical vapour deposition feed gases to accelerate diamond growth. While there is no consensus for an atomistic mechanism of this effect, existing studies have largely focused on the role of sub-surface…
Atomic gas in the diffuse interstellar medium (ISM) is organized in filamentary structures. These structures usually host cold and dense molecular clumps. The Galactic magnetic field is considered to play an important role in the formation…
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…
Structural, magnetization and heat capacity studies were performed on Ce$_2$(Pd$_{1-x}$Ni$_x$)$_2$Sn ($0 \leq x \leq 1$) alloys. The substitution of Pd atoms by isoelectronic Ni leads to a change in the crystallographic structure from…