相关论文: First-principles study of the stability of bimetal…
Self-assembling novel ordered structures with nanoparticles has recently received much attention. Here we use computer simulations to study a two-dimensional model system characterized by a simple isotropic interaction that could be…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
We study self-organisation of collective motion as a thermodynamic phenomenon, in the context of the first law of thermodynamics. It is expected that the coherent ordered motion typically self-organises in the presence of changes in the…
We establish an exponential stabilization result for linear port-Hamiltonian systems of first order with quite general, not necessarily continuous, energy densities. In fact, we have only to require the energy density of the system to be of…
In a (2+1)-dimensional spacetime with a negative cosmological constant, the thermodynamics and the entropy of an extremal rotating thin shell, i.e., an extremal rotating ring, are investigated. The outer and inner regions are taken to be…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We detect the persistence of the solidification and order-disorder first-order transition lines in the phase diagram of nanocrystalline Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8}$ vortex matter down to a system size of less than hundred vortices. The…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
We study relationships between properties of collective excitations in finite nuclei and the phase transition density $n_t$ and pressure $P_t$ at the inner edge separating the liquid core and the solid crust of a neutron star. A theoretical…
We derive a functional for the entropy contributed by any microscopic degrees of freedom as arising from their measurable pair correlations. Applicable both in and out of equilibrium, this functional yields the maximum entropy which a…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
Approaching the problem of understanding fundamental physical constants (FPCs) started with discussing the role these constants play in high-energy nuclear physics and astrophysics. Condensed matter physics was relatively unexplored in this…
To better understand the effects of strong coupling and QCD at high temperature in QGP, by using holographic model, we investigate the dissociation effect of bottomonium under the higher-order curvature corrections to the supergravity…
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
We study dilute suspensions of magnetic nanoparticles in a nematic host, on two-dimensional (2D) polygons. These systems are described by a nematic order parameter and a spontaneous magnetization, in the absence of any external fields. We…
We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Depending on context, the term entropy is used for a thermodynamic quantity, a~measure of available choice, a quantity to measure information, or, in the context of statistical inference, a maximum configuration predictor. For systems in…