Related papers: Stacking Characteristics of Close Packed Materials
In this paper we study the thermodynamic formalism of strongly transitive endomorphisms $f$, focusing on the set all expanding measures. In case $f$ is a non-flat $C^{1+}$ map defined on a Riemannian manifold, these are invariant…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
The paper considers heat transport in diatomic one-dimensional lattices, containing equal amounts of particles with different masses. Ordering of the particles in the chain is governed by single correlation parameter -- the probability for…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
The thermodynamics framework of an interacting quantum gas trapped by an arbitrary external potential is reviewed. We show that for each confining potential, in the thermodynamic limit, there emerge "generalized" volume and pressure…
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulation. The phase transition pathways collected during the…
Deterministic diffusive systems such as the periodic Lorentz gas, multi-baker map, as well as spatially periodic systems of interacting particles, have non-equilibrium stationary states with fractal properties when put in contact with…
Lithium and sodium are the only solids that are known to lose crystalline order upon cooling. The seemingly-disordered low-temperature phase shows signatures of various close-packed structures. The lack of order has been attributed to a…
The extended Hubbard model can host s-wave, d-wave and p-wave superconducting phases depending on the values of the on-site and nearest-neighbour interactions. Upon detailed examination of the free energy functional of the gap in this…
Microcanonical statistics can be well applied to non-extensive systems like nuclei, atomic clusters and systems at phase transitions of first order with inhomogeneous configurations like phase separation. No thermodynamic limit has to be…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
We study the dissipative dynamics of a periodically driven inhomogeneous critical lattice model in one dimension. The closed system dynamics starting from pure initial states is well-described by a driven Conformal Field Theory (CFT), which…
We present the exact solution of the one-dimensional extended Hubbard model in the atomic limit within the Green's function and equation of motion formalism. We provide a comprehensive and systematic analysis of the model by considering all…
The dynamics of dislocations can be formulated in terms of the evolution of continuous variables representing dislocation densities ('continuum dislocation dynamics'). We show for various variants of this approach that the resulting models…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
A recent theory that determines the properties of disordered solids as the solid accumulates damage is applied to the special case of fiber bundles with global load sharing and is shown to be exact in this case. The theory postulates that…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
The state of a thermodynamic system being characterized by its set of extensive variables $q^{i}(i=1,...,n) ,$ we write the associated intensive variables $\gamma_{i},$ the partial derivatives of the entropy $ S(q^{1},...,q^{n}) \equiv…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…