Bibliographies thématiques / Phase change materials, phase change memories, first principles simulations, molecular dynamics / Articles de revues
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Articles de revues sur le sujet « Phase change materials, phase change memories, first principles simulations, molecular dynamics »

Auteur : Grafiati
Publié le 9 mars 2023
Mis à jour le 31 juillet 2025

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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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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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11

Sun, Liang, Yu-Xing Zhou, Xu-Dong Wang, et al. "Ab initio molecular dynamics and materials design for embedded phase-change memory." npj Computational Materials 7, no. 1 (2021). http://dx.doi.org/10.1038/s41524-021-00496-7.

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AbstractThe Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-pri
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Kohary, K., V. M. Burlakov, D. Nguyen-Manh, and D. G. Pettifor. "Modeling InSe Phase-change Materials." MRS Proceedings 803 (2003). http://dx.doi.org/10.1557/proc-803-hh3.7.

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ABSTRACTThe amorphous structure of InxSey has been studied by a first principles tight-binding molecular dynamics technique using the program package PLATO (Package for Linear-combination of Atomic Type Orbitals). The three-dimensional amorphous structures with different densities were prepared by quick quenching from the liquid phase. The characteristics of short-range order such as coordination numbers, radial and bond angle distributions, and ring statistics have been analyzed.
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Piombo, Riccardo, Simone Ritarossi, and Riccardo Mazzarello. "Ab Initio Study of Novel Phase‐Change Heterostructures." Advanced Science, May 29, 2024. http://dx.doi.org/10.1002/advs.202402375.

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AbstractNeuromorphic devices constitute a novel approach to computing that takes inspiration from the brain to unify the processing and storage units. Memories based on phase‐change materials (PCMs) are potential candidates for such devices due to their non‐volatility and excellent scalability, however their use is hindered by their conductance variability and temporal drift in resistance. Recently, it has been shown that the utilization of phase‐change heterostructures consisting of nanolayers of the Sb2Te3 PCM interleaved with a transition‐metal dichalcogenide, acting as a confinement materi
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Wang, Jian-Tao, Kun Bu, Fengxia Hu, Jing Wang, and Changfeng Chen. "Finite-temperature properties of PbTiO3 by molecular dynamics simulations." Journal of Applied Physics 134, no. 21 (2023). http://dx.doi.org/10.1063/5.0179770.

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PbTiO 3 is a prototypical ferroelectric perovskite that is known to undergo a temperature driven ferroelectric tetragonal to paraelectric cubic phase transition, but the understanding of some key phenomena and associated mechanisms underlying this transition remains unclear. Here, using molecular dynamics simulations based on first-principles effective Hamiltonian, we show the behaviors of the phase transition temperature Tc and adiabatic temperature change ΔT of PbTiO3 under an external electric field and tensile stress along the [001] direction. Our results show that the electric field E ind
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15

Su, Jinhao, Zhaofu Zhang, Xuhao Wan, et al. "Theoretical predictions of the structural stability and property contrast for Sb-rich Ge3Sb6Te5 phase-change materials." Applied Physics Letters 122, no. 25 (2023). http://dx.doi.org/10.1063/5.0151179.

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Improving the structural stability and property contrast of phase-change materials is important to make phase-change random access memories work in prolonged service stably. Based on the density functional theory and ab initio molecular dynamics simulations, we analyze the structural, electronic, and optical properties of Sb-rich amorphous Ge3Sb6Te5, in comparison with the traditional amorphous Ge2Sb2Te5. The results show that excess Sb concentration can promote the formation of wrong bonds, tetrahedrons, and fivefold rings, which are beneficial for the structural stability of amorphous phases
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Abou El Kheir, Omar, Luigi Bonati, Michele Parrinello, and Marco Bernasconi. "Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential." npj Computational Materials 10, no. 1 (2024). http://dx.doi.org/10.1038/s41524-024-01217-6.

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AbstractThe phase change compound Ge2Sb2Te5 (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible transition between the crystalline and amorphous phases induced by Joule heating. The crystallization kinetics of GST225 is a key functional feature for the operation of these devices. We report here on the development of a machine-learned interatomic potential for GST225 that allowed us to perform large scale molecular dynamics simulations (over 10,000 atoms for over 100 ns) to uncover the details of the crystalliza
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Xu, Bo, Zhanpeng Gong, Jingran Liu, et al. "Tunable Ferroelectric Topological Defects on 2D Topological Surfaces: Complex Strain Engineering Skyrmion‐Like Polar Structures in 2D Materials." Advanced Functional Materials, February 22, 2024. http://dx.doi.org/10.1002/adfm.202311599.

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AbstractPolar topological structures in ferroelectric materials have attracted significant interest due to their fascinating physical properties and promising applications in high‐density, nonvolatile memories. Currently, most polar topological patterns are only observed in the bulky perovskite superlattices. In this work, a discovery of tunable ferroelectric polar topological structures is reported, designed, and achieved using topological strain engineering in two‐dimensional (2D) PbX (X = S, Se, and Te) materials via integrating first‐principles calculations, machine learning molecular dyna
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Micoulaut, M., W. Wełnic, and M. Wuttig. "Structure of the liquid and the crystal of the phase-change materialSnSe2: First-principles molecular dynamics." Physical Review B 78, no. 22 (2008). http://dx.doi.org/10.1103/physrevb.78.224209.

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Ullah, Kaleem, Qiu Li, Tiantian Li, and Tingyi Gu. "Melting-free integrated photonic memory with layered polymorphs." Nanophotonics, January 31, 2024. http://dx.doi.org/10.1515/nanoph-2023-0725.

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Abstract Chalcogenide-based nonvolatile phase change materials (PCMs) have a long history of usage, from bulk disk memory to all-optic neuromorphic computing circuits. Being able to perform uniform phase transitions over a subwavelength scale makes PCMs particularly suitable for photonic applications. For switching between nonvolatile states, the conventional chalcogenide phase change materials are brought to a melting temperature to break the covalent bonds. The cooling rate determines the final state. Reversible polymorphic layered materials provide an alternative atomic transition mechanism
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Porterfield, Malcolm, and Diana-Andra Borca-Tasciuc. "Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms." Journal of Heat Transfer 142, no. 11 (2020). http://dx.doi.org/10.1115/1.4047642.

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Abstract Molecular dynamics simulations are used to explore explosive boiling of thin water films on a gold substrate. In particular, water films of 0.7, 1.6, and 2.5 nanometer thickness were examined. Three different surface wettabilities with contact angles of 11 deg, 47 deg, and 110 deg were simulated along with substrate temperatures of 400 K, 600 K, 800 K, and 1000 K. The 11 and 47 deg contact angles were obtained using a Morse interaction potential between the water film and gold substrate while the 47 and 110 deg contact angles were obtained via a Lennard-Jones potential. Evaporation wa
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Amin, Seerat, Sailaja Krishnamurty, Manzoor Ahmad Dar, and Krati Joshi. "Size and Morphology Dependent Activity of Cu Clusters for CO2 Activation and Reduction: A First Principles Investigation." ChemPhysChem, September 11, 2024. http://dx.doi.org/10.1002/cphc.202400442.

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Various Cu‐based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO2; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO2 electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cun (n=2‐20) have been evaluated for the activation and reduction of CO2 molecule. The phase‐space of these copper cluster
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Desmarchelier, Paul, Valentina M. Giordano, Jean-Yves Raty, and Konstantinos Termentzidis. "a-C/GeTe superlattices: Effect of interfacial impedance adaptation modeling on the thermal properties." Journal of Applied Physics 134, no. 18 (2023). http://dx.doi.org/10.1063/5.0167166.

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Recently, nanostructuration has been proposed to improve the performance of phase change memories. This is the case of superlattices composed of amorphous carbon and crystalline germanium telluride, which we have investigated by molecular dynamics. For this, a modified Stillinger–Weber potential is adapted to reproduce their stiffness contrast/impedance ratio. In order to study the effect of the interface interaction, two sets of parameters are used to model the interfaces with different interactions between the two materials using the properties of the softer material or the average propertie
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Vengallur, Nayan, and Andrea Giuntoli. "The role of model crowders in the salt resistance of complex coacervates." Journal of Chemical Physics 162, no. 5 (2025). https://doi.org/10.1063/5.0243282.

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Complex coacervation is the phase separation of oppositely charged polyelectrolytes, resulting in a polymer-dense coacervate phase and a polymer-depleted supernatant phase. Coacervation is crucial for many biological processes and novel synthetic materials, where the environment is often filled with other neutral molecules (crowders). Yet, the complex role of crowders in complex coacervation has not been studied systematically under controlled conditions. We performed coarse-grained molecular dynamics simulations of coacervation in the presence of polymeric crowders of varying concentrations a
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Chen, Yuhan, Davide Campi, Marco Bernasconi, and Riccardo Mazzarello. "Atomistic Study of the Configurational Entropy and the Fragility of Supercooled Liquid GeTe." Advanced Functional Materials, February 6, 2024. http://dx.doi.org/10.1002/adfm.202314264.

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AbstractPhase‐change materials (PCMs) are an important family of alloys employed in non‐volatile memories and neuromorphic devices. These devices exploit the ability of PCMs to undergo rapid transitions between amorphous and crystalline phases at moderately high temperature. At ambient conditions, both phases are stable. These properties imply a very strong temperature dependence of the crystallization kinetics, which has been attributed to the high fragility of the supercooled liquid phase. In this work, the fragility index of GeTe, an important PCM, is extracted from a computational explorat
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Nie, Jiuyuan, Chongze Hu, Qizhang Yan, and Jian Luo. "Discovery of electrochemically induced grain boundary transitions." Nature Communications 12, no. 1 (2021). http://dx.doi.org/10.1038/s41467-021-22669-0.

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AbstractElectric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using ZnO-Bi2O3 as a model system, this study uncovers how an applied electric current can change the microstructural evolution through an electrochemically induced grain boundary transition. By combining aberration-corrected electron microscopy, photoluminescence spectroscopy, first-principles calculations, a generalizable thermodynamic model, and ab initio mo
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Yokoo, Shunpei, Koichiro Umemoto, and Kei Hirose. "Equation of State of Liquid Fe7C3 and Thermodynamic Modeling of the Liquidus Phase Relations in the Fe‐C System." Journal of Geophysical Research: Solid Earth 129, no. 3 (2024). http://dx.doi.org/10.1029/2023jb028116.

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AbstractWe calculated the pressure‐volume relations of liquids Fe and Fe7C3 up to ∼360 GPa and 3000–8000 K based on the first‐principles molecular dynamics simulations. The results demonstrate that liquid Fe7C3 is similar in compressibility and thermal expansivity to liquid Fe at the Earth's core pressure range. We then obtained a thermodynamic model of the liquidus phase relations in the Fe‐C system at high pressures by using the thermal equation of state (EoS) of liquid Fe7C3 as well as that of liquid Fe3C estimated by interpolation between the volumes of Fe and Fe7C3 calculated in this stud
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Cheng, Tao, Yukuan Ma, Huanhuan Zhao, Tianhao Fei, Linhua Liu, and Jia-Yue Yang. "Dynamic tuning of optical absorbance and structural color of VO2-based metasurface." Nanophotonics, June 12, 2023. http://dx.doi.org/10.1515/nanoph-2023-0169.

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Abstract Vanadium dioxide (VO2) is an attractive thermal-control material exhibiting low thermal hysteresis and excellent temperature cycling performance. However, the deficiencies including weak spectral shift and narrow-band absorption during insulating-metallic transitions hinder its application in optoelectronics. The transition metal dichalcogenides (TMDs) can provide a promising solution with their high dielectric properties and robust optical coupling. Here, we report a MoS2/VO2/Au/Si metasurface and investigate the dynamic tunability of its optical absorbance and structural color upon
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Madhavan, Vinod E., Marcelo Carignano, Ali Kachmar, and K. S. Sangunni. "Crystallization properties of arsenic doped GST alloys." Scientific Reports 9, no. 1 (2019). http://dx.doi.org/10.1038/s41598-019-49168-z.

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Abstract We present the enhanced properties observed in the phase change memory alloy Ge2Sb2Te5 (GST) when doped with arsenic. Although arsenic is known as a toxic element, our observations show that significant improvement can be obtained in GST systems on thermal stability, transition temperature between amorphous and crystalline phases and switching behaviors when doping with arsenic. Though both the GST and arsenic doped GST are amorphous in the as-deposited state, only GST alloy turns to crystalline NaCl-type structure after annealing at 150 °C for 1 h. Results from the resistance versus
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sprotocols. "A Protocol for Conducting Computational Experiments on the Domain Structure of Low Dimensional Ferroelectrics." January 4, 2015. https://doi.org/10.5281/zenodo.13727.

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Authors: Chen Weijin, Zheng Yue & Wang Biao ### Abstract In this protocol we present the typical procedures of conducting computational experiments on the domain structure of low dimensional ferroelectrics using a personal computer (PC). Based on an example of the phase-field model (PFM) for ferroelectric nanoplatelet, a computational experiment consisting of physical modeling, programming, simulation, result analysis and post processing, will be illustrated. Our physical model appropriately takes into account the effects of boundary conditions, inhomogeneous elastic and electrostatic fiel
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