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The metal-organic (MO) compound titanium(IV)-isopropoxide (Ti(OiPr)4, TTIP) has tremendous technological relevance for thin film growth and coating technologies, offering a low-temperature deposition route for titania and…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Tantalum, tantalum oxide and their hetero-interfaces are of tremendous technological interest in several applications spanning electronics, thermal management, catalysis and biochemistry. For example, local oxygen stoichiometry variation in…
Resistive memory-based reconfigurable systems constructed by CMOS-RRAM integration hold great promise for low energy and high throughput neuromorphic computing. However, most RRAM technologies relying on filamentary switching suffer from…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the…
The paper presents a model of the electrically actuated formation and rupture of the nanosized metal filament inside oxide matrix. NiO oxide is used as an example for this model of ReRAM operation.
Massive material injection has been proposed as a way to mitigate the formation of a beam of relativistic runaway electrons that may result from a disruption in tokamak plasmas. In this paper we analyse runaway generation observed in eleven…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
The ramp-reversal memory (RRM) effect in metal-insulator transition metal oxides (TMOs), a non-volatile resistance change induced by repeated temperature cycling, has attracted considerable interest in neuromorphic computing and…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
In this study, we demonstrated experimentally that formation of chains and islands of oxygen vacancies in hafnium sub-oxides (HfO$_x$, $x<2$) leads to percolation charge transport in such dielectrics. Basing on the model of…
Achieving reliable resistive switching in oxide-based memristive devices requires precise control over conductive filament (CF) formation and behavior, yet the fundamental relationship between oxide material properties and switching…
Using an exactly soluble one-dimensional atomic model we explore the idea that the recently observed high-order nonlinearity in optical filaments is due to virtual transitions involving the continuum states. We show that the model's…
Resistive switching in thin films has been widely studied in a broad range of materials. Yet the mechanisms behind electroresistive switching have been persistently difficult to decipher and control, in part due to their non-equilibrium…
Electrochemical metallization (ECM) memristors have potential applications in future neuromorphic computing hardware. The set, reset, and variable-resistance features of these devices originate in the formation and breakup of metal…
We performed a computational analysis on percolation transport and filament formation in amorphous $Ge_2Sb_2Te_5$ (a-GST) using 2D finite-element multi-physics simulations with 2 nm out-of-plane depth using an electric-field and temperature…
Oxygen migration in tantalum oxide, a promising next-generation storage material, is studied using in-operando x-ray absorption spectromicroscopy and is used to microphysically describe accelerated evolution of conduction channel and device…
Reports of emergent conductivity, superconductivity, and magnetism at oxide interfaces have helped to fuel intense interest in their rich physics and technological potential. Here we employ magnetic force microscopy to search for…