Related papers: Stacking Characteristics of Close Packed Materials
The thermodynamic stability of the hard-sphere gas has been examined, using the formalism of scaled particle theory [SPT], and by applying explicitly the conditions of stability required by both the second and third laws of thermodynamics.…
The relation between thermodynamic phase transitions in classical systems and topology changes in their configuration space is discussed for a one-dimensional, analytically tractable solid-on-solid model. The topology of a certain family of…
Suspended Bernal-stacked graphene multilayers up to an unexpectedly large thickness exhibit a broken-symmetry ground state, whose origin remains to be understood. Here we show that a finite-temperature second order phase transition occurs…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
We provide a complete thermodynamic solution of a 1D hopping model in the presence of a random potential by obtaining the density of states. Since the partition function is related to the density of states by a Laplace transform, the…
We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT)…
Run-and-tumble particles (RTPs) have emerged as a paradigmatic example for studying nonequilibrium phenomena in statistical mechanics. The invariant measure of a wide class of RTPs subjected to a potential possesses a density that is…
We numerically study structural properties of mechanically stable packings of hard spheres (HS), in a wide range of packing fractions $0.53 \le \phi \le 0.72$. Detailed structural information is obtained from the analysis of orientational…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We study the phase behavior of a system of charged colloidal particles that are electrostatically bound to an almost flat interface between two fluids. We show that, despite the fact that our experimental system consists of only $10^{3}$ -…
The entanglement properties of the phase transition in a two dimensional harmonic lattice, similar to the one observed in recent ion trap experiments, are discussed both, for finite number of particles and thermodynamical limit. We show…
Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simulations of Stockmayer particles with a…
Induced by the Hagedorn instability, weakly-coupled $U(N)$ gauge theories on a compact manifold exhibit a confinement/deconfinement phase transition in the large-$N$ limit. Recently we discover that the thermal entropy of a free theory on…
We study the stochastic thermodynamics of an overdamped harmonic chain, which can be viewed equivalently as a 1D Rouse chain or as an approximate model of single file diffusion. We discuss mainly two levels of description of this system:…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
Topological insulators are states of matter distinguished by the presence of symmetry protected metallic boundary states. These edge modes have been characterised in terms of transport and spectroscopic measurements, but a thermodynamic…
Strongly correlated amorphous solids are a class of glass-formers whose inter-particle potential admits an approximate inverse power-law form in a relevant range of inter-particle distances. We study the steady-state plastic flow of such…
During the evolution of coupled nonlinear oscillators on a lattice, with dynamics dictated by the discrete nonlinear Schr\"odinger equation (DNLSE systems), two quantities are conserved: system energy (Hamiltonian) and system density…
The nature of statistics, statistical mechanics and consequently the thermodynamics of stochastic systems is largely determined by how the number of states $W(N)$ depends on the size $N$ of the system. Here we propose a scaling expansion of…