Modelling the structure and ionic conduction of (AgI)_x(AgPO₃)_1–xglasses

Why EXAFS Underestimated the Size of Small Supported MoS2 Particles

“…Other Techniques To Simulate Disorder Systems. The reverse Monte Carlo (RMC) simulation [49][50][51][52][53][54] is sometimes used to interpret data of large disordered systems such as glasses. In the RMC method, atomic positions are optimized by a random walk with several conditions to reproduce experimental data such as neutron and X-ray diffraction.…”

Optical Interpretation of a Second-Order Phase Transition Induced by Thermal-Driven Li+ Migration via Configurational Entropy in CaTiO3:Li+,Yb3+,Er3+

“…Understanding the migration of ions (formation of point defect) triggered by external fields such as heat or electric fields is a prerequisite for solid-state materials in the applications of lithium-ion batteries, oxide fuel cells, resistive random-access memory, , conductive glass, and so forth. For some optical materials, heat accumulation in high-power laser displays and lasing amplification, where the local temperature could reach 300 °C or higher, could lead to a severe deterioration of the device performance and even damage the critical component of optical materials. − The phenomenon of thermal-driven composition ion migration may be an alert prior to irreversible damage to the materials.…”

Aggregate Formation of Surface-Modified Nanoparticles in Solvents and Polymer Nanocomposites

“…The strategy behind GIFT is to coherently describe particle interactions and internal structure by IFT. Since the early 1990s, a second, stochastic inversion method has been proposed, reverse Monte Carlo (RMC). − Originally designed for elemental liquids, the technique has been applied to the inversion of scattering or diffraction data of many disordered systems, including semiconductors, , liquid water, molecular liquids, − ionic solutions, − or glasses . In parallel, Svergun and co-workers have successfully applied similar approaches to the shape of biological molecules determined from small-angle scattering. − RMC has only rarely been used for small-angle scattering of self-assembled structures or colloids, and in particular nanoparticle aggregation has only been studied from a simulation point of view. − The method has been adapted to aggregates in nanocomposites by one of us, while others solved the two-dimensional scattering problem of stretched nanocomposites by RMC .…”

“…30−35 Originally designed for elemental liquids, 36 the technique has been applied to the inversion of scattering or diffraction data of many disordered systems, including semiconductors, 37,38 liquid water, 39 molecular liquids, 40−42 ionic solutions, 43−45 or glasses. 46 In parallel, Svergun and co-workers have successfully applied similar approaches to the shape of biological molecules determined from small-angle scattering. 47−49 RMC has only rarely been used for small-angle scattering of self-assembled structures 50 or colloids, 51 and in particular nanoparticle aggregation has only been studied from a simulation point of view.…”