Related papers: Large-scale atomistic study of plasticity in amorp…
In the preceding paper, we developed an athermal shear-transformation-zone (STZ) theory of amorphous plasticity. Here we use this theory in an analysis of numerical simulations of plasticity in amorphous silicon by Demkowicz and Argon (DA).…
We present an event-driven molecular dynamics study of glass formation in two-dimensional binary mixtures composed of hard disks and hard ellipses, where both types of particles have the same area. We demonstrate that characteristic…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in viscosity upon further cooling. There are important differences…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
Recent work has demonstrated microscale compressive plasticity in pulse laser deposited (PLD) amorphous alumina (a-Al2O3). This work explores microscale bending plasticity and fracture behavior of a-Al2O3 films deposited using three…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of…
The molecular mobility of glass and supercooled liquid states of nilutamide has been studied with broadband dielectric spectroscopy for a wide range of temperature and frequency. Besides primary $\alpha$-relaxation an excess wing like…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are widely used in current digital electronics and hold great…
Radiation-tolerant semiconductors have traditionally been engineered by the principle of suppressing defect accumulation and amorphization, based on the assumption that radiation damage is inherently stochastic. Here we show that, in…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
Using numerical simulations, we perform an extensive finite-size analysis of the transverse diffusion coefficient in a sheared 2D amorphous solid, over a broad range of strain rates, at temperatures up to the supercooled liquid regime. We…
Many amorphous glassy materials exhibit complex spatio-temporal mechanical response and rheology, characterized by an intermittent stress-strain response and a fluctuating velocity profile. Under quasistatic and athermal deformation…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Studying the series expansion of the thermodynamic potential for the hard-core N3 lattice-gas model, we provide evidence for a first-order phase-transition with a finite jump in density and entropy, in agreement with numerical transfer…
The temperature dependence of the electrical resistivity of the heterostructures consisting of single crystalline LaMnO$_3$ samples with different crystallographic orientations covered by the epitaxial ferroelectric…
Developing efficient, fast performing and thermally stable Silver iodide based fast ion conducting solids are of great interest for resistive switching applications, but still remain challenges. Metallization in bulk, behavior of threshold…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…