Related papers: Analysis of some solid amorphous inorganic structu…
The vibrational spectra of solids, both ordered and amorphous, in the low-energy regime, control the thermal and transport properties of materials, from heat capacity to heat conduction, electron-phonon couplings, conventional…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
Glasses are amorphous solids, in the sense that they display elastic behaviour. In crystals, elasticity is associated with phonons, quantized sound-wave excitations. Phonon-like excitations exist also in glasses at very high frequencies…
Stochastic multi-scale modeling and simulation for nonlinear thermo-mechanical problems of composite materials with complicated random microstructures remains a challenging issue. In this paper, we develop a novel statistical higher-order…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
We report on the correlation between the boson-peak and structural changes associated with thermally-treating amorphous indium-oxide films. In this process, the resistance of a given sample may decrease by a considerable margin while its…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
We investigate a non-interacting many-particle bosonic system, placed in an asymmetric double-well potential. We first consider the dynamics of a single particle and determine its time-dependent probabilities to be in the left or the right…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
Glasses have a large excess of low-frequency vibrational modes in comparison with continuous elastic body, the so-called Boson Peak, which appears to correlate with several crucial properties of glasses, such as transport or fragility. I…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
We present multiscale graph-based reduction algorithms for upscaling heterogeneous and anisotropic diffusion problems. The proposed coarsening approaches begin by constructing a partitioning of the computational domain into a set of…
We investigate the dynamical properties of asymmetric nuclear matter at low density. The occurrence of new instabilities, that lead the system to a dynamical fragment formation, is illustrated, discussing in particular the charge symmetry…
Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally,…
Amorphous solids manifest puzzling effects of mysterious degrees of freedom that give rise to a heat capacity and phonon scattering in great excess over what would be expected for a solid that has a unique vibrational ground state. Of…
In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…
We determine the optimum topology of quasi-one dimensional nonlinear optical structures using generalized quantum graph models. Quantum graphs are relational graphs endowed with a metric and a multiparticle Hamiltonian acting on the edges,…