相关论文: Evolution of Local Structures in Alkali-Borate Gla…

Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…

In order to understand whether internal stresses in glasses are correlated or randomly distributed, we study the organization of atomic bond tensions (normal forces between pairs of atoms). Measurements of the invariants of the atomic bond…

The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…

The molecular structure and dynamics of regioregulated poly(3-butylthiophene) (P3BT), poly(3-hexylthiophene)(P3HT), and poly(3-dodecylthiophene) (P3DDT) were investigated using Fourier transform infrared absorption (FTIR), solid state…

This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO$_{0.5}$)$_{y}$-(TeO$_2$)$_{1-y}$ and ternary $(TiO$_{2}$)$_{x}$-(TlO$_{0.5}$)$_{y}$-(TeO$_2$)_{1-x-y}$ tellurite glasses. The obtained…

Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…

Exploring structural order in disordered systems including liquids and glasses is an intriguing but challenging issue in condensed matter physics. Here we construct a new parameter based on the angular distribution function of particles and…

A series of (1-x)[(2BaO-0,5Na2O)-1P2O5] -xNb2O5 (BNPN, x=0,41, 0,43, 0,45, 0,48) glass-ceramics based on phosphate glasses have been prepared via a controlled-crystallization route. The structure, dielectric properties, interfacial…

The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…

The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the…

We explore, by means of inelastic neutron scattering, the extent of changes in dynamic correlations induced by thermal poling of vitreous $SiO_2$. The measured vibrational density of states shows an excess of modes in certain frequency…

Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…

We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well…

Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mole % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface…

We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…

We study theoretically and numerically a family of multi-point dynamic susceptibilities that quantify the strength and characteristic lengthscales of dynamic heterogeneities in glass-forming materials. We use general theoretical arguments…

We numerically investigate slow dynamics of a binary mixture of ultrasoft particles interacting with the generalized Hertzian potential. If the softness parameter, $\alpha$, is small, the particles at high densities start penetrating each…

Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…

The relationship between the microscopic arrangement of molecules in a supercooled liquid and its slow dynamics at low temperature near glass transition is studied by Molecular Dynamics (MD) simulations. A Lennard-Jones liquid with…

Amorphous solids exhibit intrinsic, local structural transitions, that give rise to the well known quantum-mechanical two-level systems at low temperatures. We explain the microscopic origin of the electric dipole moment of these two-level…