相关论文: Atomistic Simulations of Flash Memory Materials Ba…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu- like domains, a metastable…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
Chalcogenide phase change materials (PCMs) have been extensively applied in data storage, and they are now being proposed for high resolution displays, holographic displays, reprogrammable photonics, and all-optical neural networks. These…
Gem5, an open-source, flexible, and cost-effective simulator, is widely recognized and utilized in both academic and industry fields for hardware simulation. However, the typically time-consuming nature of simulating programs on Gem5…
This thesis is focused on numerical simulations of the laser interaction with porous materials. A possibility of well-controlled processing is particularly important for the laser based micro-structuring of porous glass and nano-machining…
The demands placed on computational resources by the simulation requirements of high energy physics experiments motivate the development of novel simulation tools. Machine learning based generative models offer a solution that is both fast…
In Phys. Rev. Lett. 91 167206 (2003), Sun et al. study memory effects in an interacting nanoparticle system with specific temperature and field protocols. The authors claim that the observed memory effects originate from spin-glass dynamics…
Tailoring the degree of structural disorder in Ge-Sb-Te alloys is important for the development of non-volatile phase-change memory and neuro-inspired computing. Upon crystallization from the amorphous phase, these alloys form a cubic…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…
Transition-metal oxide films, demonstrating the effects of both threshold and nonvolatile memory resistive switching, have been recently proposed as candidate materials for storage-class memory. In this work we describe some experimental…
In this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair…
Many recent experiments probed the off equilibrium dynamics of spin glasses and other glassy systems through temperature cycling protocols and observed memory and rejuvenation phenomena. Here we show through numerical simulations, using…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…