Related papers: Large-scale atomistic study of plasticity in amorp…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
We analyze the effect of temperature on the yielding transition of amorphous solids using different coarse-grained model approaches. On one hand we use an elasto-plastic model, with temperature introduced in the form of an Arrhenius…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
We present extensive numerical investigations of the structural relaxation dynamics of a realistic model of the amorphous high-temperature ceramic a-Si$_3$B$_3$N$_7$, probing the mean square displacement (MSD) of the atoms, the bond…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
Heat capacity of B2O3 glass former in a wide temperature region is described well with the intrinsic motions for non-spherical B2O3 molecules, revealing that rather than a conventional network glass former, B2O3 is a typical molecular…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
We study the nature of the glass transition by cooling model atomistic glass formers at constant rate from a temperature above the onset of glassy dynamics to $T=0$. Motivated by the East model, a kinetically constrained lattice model with…
In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parameterized from first-principles…
We present results on a series of 2D atomistic computer simulations of amorphous systems subjected to simple shear in the athermal, quasistatic limit. The athermal quasistatic trajectories are shown to separate into smooth, reversible…
In this study, the effect of alumina and modified alumina nanoparticles in a PMMA/alumina nanocomposite was investigated. To attain this goal, the glass transition behavior of poly methyl methacrylate (PMMA), PMMA/alumina and…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
We report on an inelastic (Raman) light scattering study of the local structure of amorphous GeTe films. A detailed analysis of the temperature-reduced Raman spectra has shown that appreciable structural changes occur as a function of…