相关论文: Atomistic Simulations of Flash Memory Materials Ba…
Resistive memory based on 2D WS2, MoS2, and h-BN materials has been studied, including experiments and simulations. The influences with different active layer thicknesses have been discussed, including experiments and simulations. The…
Phase-change memory devices have found applications in in-memory computing where the physical attributes of these devices are exploited to compute in place without the need to shuttle data between memory and processing units. However,…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
The present paper discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent and new examples of designer materials for Li-ion and Li-air type batteries with high capacity and…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
This article provides an overview, primarily from an experimental perspective, of recent progress and future prospects in using helium to realize a range of quantum materials of generic interest, by "top-down" and "bottom-up"…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
The extraordinary electronic and optical properties of the crystal-to-amorphous transition in phase-change materials led to important developments in memory applications. A promising outlook is offered by nanoscaling such phase-change…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
Inorganic CdTe and FeSi2-based solar cells have recently drawn a lot of attention because they offer superior thermal stability and good optoelectronic properties compared to conventional solar cells. In this work, a unique alternative…
As conventional technology scaling approaches physical and power limitations, modern computing systems increasingly face performance bottlenecks arising from memory latency, energy consumption, scalability constraints, and data movement…
Chalcogenide phase-change materials (PCMs) show a significant contrast in optical reflectivity and electrical resistivity upon crystallization from the amorphous phase and are leading candidates for non-volatile photonic and electronic…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
Amorphous phase-change materials enable fast and reversible switching in optical and electronic devices, yet crystallization kinetics are still controlled primarily through empirical thermal protocols. Here we identify a microscopic picture…
An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
Chalcogenide phase-change materials (PCMs) are one of the most mature candidates for next-generation memory technology. Recently, CrGeTe3 (CrGT) emerged as a promising PCM due to its enhanced amorphous stability and fast crystallization for…
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS)…
We review recent developments in the physics of ultracold atomic and molecular gases in optical lattices. Such systems are nearly perfect realisations of various kinds of Hubbard models, and as such may very well serve to mimic condensed…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…