相关论文: First-principles study of the stability of bimetal…
We use the structure of conditionally independent states to analyze the stability of topological entanglement entropy. For the ground state of quantum double or Levin-Wen model, we obtain a bound on the first order perturbation of…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
The impact of temperature-induced deformations and shape fluctuations on the particle stability and decay processes has been investigated across the isotopes of hot nuclear systems with $Z = 28$ to $50$, with focus on astrophysically…
Presented here is a study of well-posedness and asymptotic stability of a "degenerately damped" PDE modeling a vibrating elastic string. The coefficient of the damping may vanish at small amplitudes thus weakening the effect of the…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
Superconducting nanodrop model is constructed on the basis of the assumption of equality of the free energy functional gradient term to zero due to the order parameter value constancy in the superconducting nanodrop volume. In the…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…
Neutron stars (NSs) have traditionally been viewed as cold, zero-temperature entities. However, recent progress in computational methods and theoretical modelling has opened up the exploration of finite temperature effects, marking a novel…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
We use the entropy method to analyze the nonlinear dynamics and stability of a continuum kinetic model of an active nematic suspension. From the time evolution of the relative entropy -- an energy-like quantity in the kinetic model -- we…
A solid state electronic nanodevice is an intrinsically open quantum system, exchanging both energy with the host material and carriers with connected reservoirs. Its out-of-equilibrium behavior is determined by a non-trivial interplay…
Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability.…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Using molecular simulation, we study the nucleation process from supercooled liquid alloys of Cu and Pd. The simulations reveal a complex interplay between the size of the crystal nucleus and its composition that greatly impacts the…
In the framework of eikonalized mini-jet model, contributions from gluon recombination effects are studied for the free proton in $pp$ and $\bar p p$ reactions. The nuclear configurational entropy is then used to calculate the main…
We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short-range potential mimics interactions in colloidal systems.…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
We study thermodynamic and dynamic properties of a rigid model of the fragile glass forming liquid orthoterphenyl. A system of N=343 molecules is considered in a wide range of densities and temperatures, reaching simulation times up to 1…