Related papers: Revealing the Atomic Structure of Silicate Glasses…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
The fragility of a glassforming liquid characterizes how rapidly its relaxation dynamics slow down with cooling. The viscosity of strong liquids follows an Arrhenius law with a temperature-independent barrier height to rearrangements…
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…
Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
Atomic force microscopy (AFM) can be used to characterise several aspects of the surface degradation and reinforcement mechanisms of zirconia based ceramics, such as crack propagation, martensitic relief formation, grains pull-out and…
The manufacture of solid oxide fuel cells (SOFCs) involves fabrication of a multilayer ceramic structure, for which constrained sintering is a key processing step in many cases. Defects are often observed in the sintered structure, but…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
The upcoming flexible ultra-thin glass for foldable displays has attracted widespread attention as an alternative to rigid electronic smartphones. However, the detailed compositional effect of the chemical strengthening of the glass is not…
We report new time-resolved synchrotron x-ray diffraction (SXRD) measurements to track structural transformations in calcium-aluminate (CaO)x(Al2O3)1-x liquids during glass formation, and review recent progress in neutron diffraction with…
In glasses, atomic disorder combined with atomic connectivity makes understanding of the nature of the vibrations much more complex than in crystals or molecules. With a simple model, however, it is possible to show how disorder generates…
Far from being a passive information store, the genome is a mechanically dynamic and diverse system in which torsion and tension fluctuate and combine to determine structure and help regulate gene expression. Much of this mechanical…
Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…
Atomic-scale investigation on mechanical behaviors is highly necessary to fully understand the fracture mechanics especially of brittle materials, which are determined by atomic-scale phenomena (e.g., lattice trapping). Here, exfoliated…
Scanning tunnelling microscopy (STM) with a functionalized tip apex reveals the geometric and electronic structure of a sample within the same experiment. However, the complex nature of the signal makes images difficult to interpret and has…
The sol-gel silica glasses doped with copper selenide nanoparticles were studied through small-angle neutron scattering (SANS) and transmission electron microscopy. SANS intensities demonstrate the complicated dependence on the scattering…
In recent years, the creation of block-structured dictionary has attracted a lot of interest. Learning such dictionaries involve two step process: block formation and dictionary update. Both these steps are important in producing an…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…