Relevant bibliographies by topics / Phase change materials, phase change memories, first principles simulations, molecular dynamics

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  1. Journal articles
  2. Dissertations / Theses

Academic literature on the topic 'Phase change materials, phase change memories, first principles simulations, molecular dynamics'

Author: Grafiati
Published: 9 March 2023
Last updated: 31 July 2025

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Journal articles on the topic "Phase change materials, phase change memories, first principles simulations, molecular dynamics"

1

Bernasconi, M. "Atomistic Simulations of Phase Change Materials for Electronic Memories." International Journal of Nanoscience 18, no. 03n04 (2019): 1940082. http://dx.doi.org/10.1142/s0219581x19400829.

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We review our results on large-scale atomistic simulations of the phase change compound GeTe of interest for applications in nonvolatile electronic memories. The simulations are based on an interatomic potential with an accuracy close to that of the density functional theory (DFT). The potential was generated by fitting a DFT database by means of an artificial neural network method. This methodological advance allowed us to perform molecular dynamics simulations with several thousand atoms for several ns that provided useful insights on several properties of interest for the operation of phase
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Wang, Jiong, Dongyu Cui, Yi Kong, and Luming Shen. "Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials." Materials 14, no. 13 (2021): 3514. http://dx.doi.org/10.3390/ma14133514.

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Unusual force constants originating from the local charge distribution in crystalline GeTe and Sb2Te3 are observed by using the first-principles calculations. The calculated stretching force constants of the second nearest-neighbor Sb-Te and Ge-Te bonds are 0.372 and −0.085 eV/Å2, respectively, which are much lower than 1.933 eV/Å2 of the first nearest-neighbor bonds although their lengths are only 0.17 Å and 0.33 Å longer as compared to the corresponding first nearest-neighbor bonds. Moreover, the bending force constants of the first and second nearest-neighbor Ge-Ge and Sb-Sb bonds exhibit l
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Noé, Pierre, Anthonin Verdy, Francesco d’Acapito, et al. "Toward ultimate nonvolatile resistive memories: The mechanism behind ovonic threshold switching revealed." Science Advances 6, no. 9 (2020): eaay2830. http://dx.doi.org/10.1126/sciadv.aay2830.

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Fifty years after its discovery, the ovonic threshold switching (OTS) phenomenon, a unique nonlinear conductivity behavior observed in some chalcogenide glasses, has been recently the source of a real technological breakthrough in the field of data storage memories. This breakthrough was achieved because of the successful 3D integration of so-called OTS selector devices with innovative phase-change memories, both based on chalcogenide materials. This paves the way for storage class memories as well as neuromorphic circuits. We elucidate the mechanism behind OTS switching by new state-of-the-ar
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Kojima, Takashi, and Masataka Koishi. "Mechanisms of Mechanical Behavior of Filled Rubber by Coarse-Grained Molecular Dynamics Simulations." Tire Science and Technology 48, no. 2 (2020): 78–106. http://dx.doi.org/10.2346/tire.20.160117.

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ABSTRACT: We reproduced mechanical behaviors, such as the reinforcement effect, hysteresis, and stress softening, of filled rubber under cyclic deformations using coarse-grained molecular dynamics simulations. We measured polymer density distribution in the nonload equilibrium state and conformational changes in polymer chains during deformation for dispersed and aggregated filler structures. We found that the polymer–filler attractive interactions increase the polymer density in the vicinity of fillers and decrease the polymer density in the other regions. The polymer bonds that connect polym
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Del Tatto, Vittorio, Paolo Raiteri, Mattia Bernetti, and Giovanni Bussi. "Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling." Applied Sciences 12, no. 3 (2022): 1139. http://dx.doi.org/10.3390/app12031139.

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Molecular dynamics simulations of solids are often performed using anisotropic barostats that allow the shape and volume of the periodic cell to change during the simulation. Most existing schemes are based on a second-order differential equation that might lead to undesired oscillatory behaviors and should not be used in the equilibration phase. We recently introduced stochastic cell rescaling, a first-order stochastic barostat that can be used for both the equilibration and production phases. Only the isotropic and semi-isotropic variants have been formulated and implemented so far. In this
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Cui, Xiandai, Xiaomin Cheng, Hong Xu, Bei Li, and Jiaoqun Zhu. "Enhancement of thermophysical coefficients in nanofluids: A simulation study." International Journal of Modern Physics B 34, no. 25 (2020): 2050222. http://dx.doi.org/10.1142/s0217979220502227.

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Molten salts constitute one kind of PCMs (Phase Change Materials) widely used in concentrating solar power facilities for heat storage and heat transfer. This paper aims to simulate nanofluid PCMs with molecular dynamics method. Concretely, the thermophysical properties of a nanofluid of KNO3 doped with SiO2 nanoparticle are investigated by equilibrium and nonequilibrium molecular dynamics simulations. For the first time, these properties of a nanofluid in the family of PCMs are calculated. The density, thermal expansion coefficient, specific heat capacity, thermal conductivity, and viscosity
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Shintaku, Ryoya, Tomoyuki Tamura, Shogo Nogami, and Takakazu Hirose. "First-Principles Study on Lithiation Process of Sio Anode for Li-Ion Batteries." ECS Meeting Abstracts MA2024-02, no. 5 (2024): 616. https://doi.org/10.1149/ma2024-025616mtgabs.

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Lithium-ion secondary batteries (LIB) with a high energy density have been developed mainly for use in small mobile devices. In recent years, the high capacity of LIB has become important for automobile applications. One possible high-energy density solution is the use of high-capacity negative electrodes fabricated from tin, silicon, or other materials, and a-SiO materials have been already commercialized. However, a-SiO materials has the issue of capacity degradation during charge-discharge cycles. In particular, it is speculated that the structural change during charging process causes the
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8

Ren Qing-yong, Wang Jian-li, Li Bing, Ma Jie, and Tong Xin. "Neutron scattering studies of complex lattice dynamics in energy materials." Acta Physica Sinica 74, no. 1 (2025): 0. http://dx.doi.org/10.7498/aps.74.20241178.

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Lattice dynamics play a crucial role in understanding the physical mechanisms of cutting-edge energy materials. Many excellent energy materials have complex multiple-sublattice structures, and their lattice dynamics are intricate and the underlying mechanisms are difficult to understand. Neutron scattering technologies, known for their high energy and momentum resolution, are powerful tools for simultaneously characterizing material structure and complex lattice dynamics. In recent years, neutron scattering techniques have significantly contributed to the study of energy materials, shedding li
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Wei, Benxiang, Joseph M. Flitcroft, and Jonathan M. Skelton. "Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates." Molecules 27, no. 19 (2022): 6431. http://dx.doi.org/10.3390/molecules27196431.

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The potential of thermoelectric power to reduce energy waste and mitigate climate change has led to renewed interest in “phonon-glass electron-crystal” materials, of which the inorganic clathrates are an archetypal example. In this work we present a detailed first-principles modelling study of the structural dynamics and thermal transport in bulk diamond Si and five framework structures, including the reported Si Clathrate I and II structures and the recently-synthesised oC24 phase, with a view to understanding the relationship between the structure, lattice dynamics, energetic stability and t
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Nakamura, Tetsuya, Kaito Mori, Shogo Fukushima, et al. "One Million Atoms Large-Scale Reactive Molecular Dynamics Simulations for Design of Cathode Catalyst Layer in Polymer Electrolyte Fuel Cell Toward Boosting Its Performance." ECS Meeting Abstracts MA2024-02, no. 41 (2024): 2637. https://doi.org/10.1149/ma2024-02412637mtgabs.

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Boosting polymer electrolyte fuel cell (PEFC) performance is required in transportation. PEFC performance depends on the electrode reaction activity related to proton conductivity and oxygen diffusivity in catalyst layer (CL), consisting of Pt nanoparticles (Pt NPs), ionomer, water, and carbon supports. To achieve high proton conductivity and oxygen diffusivity, the optimization of CL structures such as Pt composition, ionomer/water distribution, and carbon support structures is essential by computational approaches, such as first-principles molecular dynamics (MD) and classical MD methods. Th
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Dissertations / Theses on the topic "Phase change materials, phase change memories, first principles simulations, molecular dynamics"

1

GABARDI, SILVIA. "First principles simulations of phase change materials for data storage." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2015. http://hdl.handle.net/10281/76292.

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I materiali a cambiamento di fase sono calcogenuri a base di tellurio di notevole interesse tecnologico per la realizzazione di memorie ottiche (DVD) e di memorie elettroniche non volatili di nuova concezione, le memorie a cambiamento di fase o PCM. Questi dispositivi si basano su una veloce (50 ns) e reversibile transizione di fase amorfo-cristallo indotta per riscaldamento. Le due fasi corrispondono ai due stati di memoria che possono essere distinti grazie alla grande differenza tra le proprietà ottiche ed elettroniche dell'amorfo e quelle del cristallo. Nonostante il Ge2Sb2Te5 (GST) sia il
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