Related papers: Normal mode decomposition of atomic motion in soli…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
The development of a general theoretical framework for describing the behaviour of a crystal driven far from equilibrium has proved difficult1. Microfluidic crystals, formed by the introduction of droplets of immiscible fluid into a…
Low-temperature properties of crystalline solids can be understood using harmonic perturbations around a perfect lattice, as in Debye's theory. Low-temperature properties of amorphous solids, however, strongly depart from such descriptions,…
We investigate the classicality of linear dipolar droplet arrays through a normal mode analysis of the dynamical properties in comparison to the supersolid regime. The vibrational patterns of isolated-droplet crystals that time-evolve after…
A vibrational model of heat transfer in simple liquids with soft pairwise interatomic interactions is discussed. A general expression is derived, which involves an averaging over the liquid collective mode excitation spectrum. The model is…
A novel mechanism of prompt nuclear fragmentation is proposed. Assuming micro-canonical or canonical equilibrium, it is shown that a strong enhancement of the accessible phase space volume, due to the diffuceness of the nuclear surface,…
We propose a simple phenomenological model describing composite crystals, constructed from two parallel sets of periodic inter-penetrating chains. In the harmonic approximation and neglecting thermal fluctuations we find the eigenmodes of…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Atomic heating is a fundamental phenomenon governed by the thermal spike effect during energetic deposition. This work presented another insight into thermal spike using a coupled classical oscillator model instead of a typical heat…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
Context: Magnetohydrodynamic thermal modes may play an important role in the formation, plasma condensation, and evolution of solar prominences. Unstable thermal modes due to unbalance between radiative losses and heating can lead to rapid…
We extend an earlier semiclassical model to describe the dissipative motion of N atoms coupled to M modes inside a coherently driven high-finesse cavity. The description includes momentum diffusion via spontaneous emission and cavity decay.…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…