相关论文: Structures and finite-temperature abundances of de…
Structure-forming systems are ubiquitous in nature, ranging from atoms building molecules to self-assembly of colloidal amphibolic particles. The understanding of the underlying thermodynamics of such systems remains an important problem.…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
It is shown that the structure of thermodynamics is "form invariant", when it is derived using maximum entropy principle for various choices of entropy and even beyond equilibrium. By the form invariance of thermodynamics, it is meant that…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
Assemblies of anisotropic particles commonly appear in studies of active many-body systems. However, in two dimensions, the geometric ramifications of the finite density of such objects are not entirely understood. To fully characterize…
{We study in some details the statistical properties of the turbulent 2-phase interstellar atomic gas.{We present high resolution bidimensional numerical simulations of the interstellar atomic hydrogen which describe it over 3 to 4 orders…
The holographic entanglement entropy of an infinite strip subsystem on the asymptotic AdS boundary is used as a probe to study the thermodynamic instabilities of planar R-charged black holes (or their dual field theories). We focus on the…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…
The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental…
We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…
Lattice defects such as stacking faults may obscure electronic topological features of real materials. In fact, defects are a source of disorder that can enhance the density of states and conductivity of the bulk of the system and they…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
We construct tables of finite temperature equation of state (EoS) of hypernuclear matter in the range of densities, temperatures, and electron fractions that are needed for numerical simulations of supernovas, proto-neutron stars, and…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
On the example of a particular problem, the theory of vacancies, a new form of kinetic equations symmetrically incorporation the internal and free energies has been derived. The dynamical nature of irreversible phenomena at formation and…
Entropy notions for $\varepsilon$-incremental practical stability and incremental stability of deterministic nonlinear systems under disturbances are introduced. The entropy notions are constructed via a set of points in state space which…
We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…