相关论文: Thermodynamic stability of Fe/O solid solution at …
Motivated by experiments of scanning tunneling spectroscopy (STS) on self-assembled networks of iron(II)-phtalocyanine (FePc) molecules deposited on a clean Au(111) surface [FePc/Au(111)] and its explanation in terms of the extension of the…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…
In this work we continue our efforts to study the existence of a phase with an inhomogeneous, i.e., spatially varying, chiral condensate in QCD. To this end we employ a previously established method of stability analysis of the two-particle…
Three-mode parametric instability is a threat to attaining design power levels in Advanced gravitational wave detectors. The first observation of three-mode parametric instability in a long optical cavity revealed that instabilities could…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a…
Experimental tests are in progress to evaluate the accuracy of the modeled iron opacity at solar interior conditions, in particular to better constrain the solar abundance problem [S. Basu and H.M. Antia, Physics Reports 457, 217 (2008)].…
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Beginning from a relatively simple set of dynamical equations for a fluid permeated by a radiative field strong enough to produce significant forces, we find the structure of plane-parallel equilibria and study their stability to small…
We study the properties of Bose-Einstein condensate (BEC)-impurity mixtures at finite temperature employing the Balian-V\'en\'eroni (BV) variational principle. The method leads to a set of coupled nonlinear equations of motion for the…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
This paper presents an analysis of the motion of an neutral impurity species in a nanometer scale $^4$He cluster, extending a previous study of the dynamics of an ionic impurity. It is shown that for realistic neutral impurity-He…
We study amorphous solids with strong elastic disorder and find an un-jamming instability that exists, inter alia, in an harmonic model built using Euclidean random matrices (ERM). Employing the Zwanzig-Mori projection operator formalism…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Substitutions of the zirconium and tin ions along with the indium-niobium and iron-niobium complexes for titanium in the barium modified NBT solid solutions impact the formation of phases in the process of the solid state synthesis and the…
Ultrafast vibrational dynamics of inorganic-organic hybrid lead halide perovskite CH3NH3PbI$ in the room-temperature tetragonal phase is investigated under moderate photoexcitation slightly below the band gap. Time-resolved optical Kerr…
We study the non-equilibrium dynamics of an impurity in an harmonic trap that is kicked with a well-defined quasi-momentum, and interacts with a bath of free fermions or interacting bosons in a 1D lattice configuration. Using numerical and…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…