Related papers: Transformation pathways in high-pressure solid nit…
Strange metal behavior arises in heavy fermion metals close to antiferromagnetic transitions. An increasing amount of experiments indicates a link of such behavior to a Kondo breakdown quantum critical point. To shed light on this…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
The experimental observation of elusive post-diamond carbon phases at extreme pressures remains a major challenge in high-pressure science. Using metadynamics with coordination-number-based collective variables and SNAP machine-learned…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We studied the statistical properties of the HI-to-H$_2$ transition observed in absorption in the local diffuse and multiphase ISM to identify the physical processes controlling the probability of occurrence of any line of sight. The…
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…
The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…
We present a comprehensive numerical study on the kinetics of phase transition that is characterized by two non-conserved scalar order parameters coupled by a special linear-quadratic interaction. This particular Ginzburg-Landau theory has…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
We demonstrate that the liquid-gas transition of nuclear matter can be rigorously described with the quantum chromodynamics by combining the quark gap equation and the Faddeev equation of nucleon. Our investigation focuses on this…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…
CO$_2$ sequestration in deep saline formations is an effective and important process to control the rapid rise in CO$_2$ emissions. The process of injecting CO$_2$ requires reliable predictions of the stress in the formation and the fluid…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
Motivated by recent experiments on quasi-1D vanadium oxides, we study quantum phase transitions in a one-dimensional spin-orbital model describing a Haldane chain and a classical Ising chain locally coupled by the relativistic spin-orbit…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…