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At least 397 records · Page 22

Nitrogen: A promising doping strategy for high-performance ovonic threshold switching selectors

The Ovonic Threshold Switching (OTS) selector serves as an essential component in the development of three-dimensional high-density memory integration technology. Nevertheless, the state-of-the-art high-performance OTS materials usually contain toxic elements such as arsenic (As), posing significant risks to both environmental and human health. Nitrogen (N), which belongs to the same group as arsenic (As), has emerged as a highly promising alternative for As doping. However, the underlying mechanisms that govern N-based OTS materials have not yet been extensively investigated. In this study, we delve into the effects of N doping on the structural, bonding, and electronic properties of amorphous GeSe (a-GeNSe) by ab initio molecular dynamics simulations to bridge the knowledge gap. Our findings indicate that upon N doping in a-GeSe, the formation of robust Ge-N bonds, along with N-centered tetrahedral and triangular structures, resulting in the sluggish atomic movement that enhances the thermal stability and endurance of a-GeNSe. The OTS characteristics are significantly influenced by the material’s electronic band structure, and thus the relatively slow performance drift can be attributed to the stabilization of mid-gap states, a result of N doping which effectively slows down the aging process of chalcogenide glass. Moreover, the increased mobility gap in a-GeNSe raises the threshold voltage (V th ), making it more compatible with commercially available phase-change memory materials. Furthermore, our findings reveal the extensive impact of the N element on a typical OTS material and offer valuable perspectives for alternative doping strategies that could potentially supplant As practices.

36 MATERIALS SCIENCE↗

Theory of Ion-Mediated Segmental Localization, Activated Structural Relaxation, and the Glass Transition in Polymerized Ionic Liquids

Here we combine polymer integral equation theory for structural correlations with a force-level theory for activated segmental relaxation to construct a microscopic theory for how ions modify the onset of segmental localization, the polymer alpha relaxation time, and glass transition temperature, T g , in dry polymerized ionic liquids (PolyILs). Our most important findings concerning the behavior of T g are (i) a weak dependence on anion–cation Coulomb attraction strength due to strong decoupling of ion and segmental dynamics, (ii) strong reduction with increasing mobile ion size due to both plasticization effects and weakening of ion-modified monomer caging, and (iii) increase with backbone rigidity and intrachain dynamic cooperativity. We quantitatively estimate T g variations as ion size and polymer static and dynamic rigidity are widely varied. The experimental data of 19 PolyILs are organized into a specific pattern consistent with the theoretical predictions with glass transition temperatures varying over a very wide range (~250 K) as observed experimentally. Based on the theoretical results, suggestions are made concerning the search for high conductivity Li- or Na-based PolyILs based on further lowering of T g via new polymer synthesis. Calculations of the alpha time as a function of packing fraction reveal the dynamic fragility increases for larger mobile ions, a more flexible backbone, and/or a smaller degree of intrachain dynamic cooperativity, as a consequence of the increasing importance of collective elasticity in determining the activation barrier. An analysis of transient segmental localization and a crossover to activated dynamics reveals similar, but not identical, trends as predicted at the laboratory vitrification timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chain and Segmental Dynamics in Polymer–Nanoparticle Composites with High Nanoparticle Loading

Recent experimental and simulation studies have shown that polymer–nanoparticle (NP) composites (PNCs) with ultra-high NP loading (>50%) exhibit remarkable mechanical properties and dramatic increases in polymer glass-transition temperature, viscosity, and thermal stability compared to the bulk polymer. These deviations in macroscopic properties suggest a slowdown in both segmental and chain-scale polymer dynamics due to confinement. In this work, we examine the polymer conformations and dynamics in these PNCs using molecular dynamics simulations of both unentangled and entangled coarse-grained polymers in random-close-packed NP packings with varying polymer fill fractions. We find that the changes in the polymer dynamics depend on the number of NPs in contact with a polymer segment. Using the number of polymer–NP contacts and different polymer chain conformations as criteria for categorization, we further examine the polymer dynamics at multiple length scales to show the high level of dynamic heterogeneity in PNCs with ultra-high NP loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gradient microstructure induced shear band constraint, delocalization, and delayed failure in CuZr nanoglasses

The mechanical properties of metallic glasses (MGs) can be significantly tuned by introducing a nanoscale glass-glass interface microstructure. Here, we design three types of Cu 64 Zr 36 MG seamless gradient microstructures by combining glassy grain sizes from 3 to 15 nm. We perform tensile loading molecular dynamics simulations on the named gradient nanoglasses to characterize their mechanical behavior. In all cases, results indicate the generation of gradient plasticity following the gradient in grain size, i.e. local plasticity increases from large to small grain size regions. Loading parallel to the gradient direction results in initial broad necking followed by catastrophic failure. In contrast, loading perpendicular to the gradient direction results in diffused shear band propagation from large to small grain size regions, delaying the generation of a dominant shear band and further delocalizing plastic deformation. In conclusion, the results demonstrate the synergistic effects generated by heterogeneous gradient designs in the mechanical behavior of metallic glasses.

36 MATERIALS SCIENCE↗

Ripples in the bottom of the potential energy landscape of metallic glass

Abstract In the absence of periodicity, the structure of glass is ill-defined, and a large number of structural states are found at similar energy levels. However, little is known about how these states are connected to each other in the potential energy landscape. We simulate mechanical relaxation by molecular dynamics for a prototypical $${{{\rm{C}}}}{{{{\rm{u}}}}}_{64.5}{{{\rm{Z}}}}{{{{\rm{r}}}}}_{35.5}$$ C u 64.5 Z r 35.5 metallic glass and follow the mechanical energy loss of each atom to track the change in the state. We find that the energy barriers separating these states are remarkably low, only of the order of 1 meV, implying that even quantum fluctuations can overcome these potential energy barriers. Our observation of numerous small ripples in the bottom of the potential energy landscape puts many assumptions regarding the thermodynamic states of metallic glasses into question and suggests that metallic glasses are not totally frozen at the local atomic level.

36 MATERIALS SCIENCE↗

Transmission of waves through a pinned elastic medium

We investigate the scattering of elastic waves off a disordered region described by a one-dimensional random-phase sine-Gordon model. The collective pinning results in an effective static disorder potential with universal and non-Gaussian correlations, acting on propagating waves. We find signatures of the correlations in the wave transmission in a wide frequency range, which covers both the weak and strong localization regimes. Our theory elucidates the dynamics of collectively-pinned phases occurring in any natural or synthetic elastic medium. The latter one is exemplified by a one-dimensional array of Josephson junctions, for which we specify our results. Here, the obtained results provide benchmarks for the array-enabled quantum simulations addressing the dynamics in broader and yet-unexplored domains of individual pinning and quantum Bose glass.

1-dimensional systems↗

Growian rotor blades: Production development, construction and test

Development and construction of three 50 m rotor blades for a 3 MW wind turbine are described. A hybrid concept was chosen, i.e., a load carrying inflexible steel spar and a glass fiber reinforced plastic skin. A test blade was constructed and static loading tests, dynamic vibration tests and fatigue tests on critical welds as well as at the connection between spar and blade skin were performed. All test results show good accordance with calculated values, and were taken into consideration during the construction of two rotor blades.

Thiele, H. M.↗

Freezing in confined geometries

Results of detailed structural studies, using elastic neutron scattering, of the freezing of liquid O2 and D2 in porous vycor glass, are presented. The experimental studies have been complemented by computer simulations of the dynamics of freezing of a Lennard-Jones liquid in narrow channels bounded by molecular walls. Results point to a new simple physical interpretation of freezing in confined geometries.

Sokol, P. E.↗

Durability Evaluation of Advanced Fenestration Technologies

In the U.S., more than 40% of primary energy and 70% of electricity is consumed in residential and commercial buildings, resulting in annual energy costs of more than $430 billion. Approximately 35% of this consumption can be attributed to losses through the building envelope, of which windows are currently the weakest link. Multiple technologies are under development to improve this performance. This includes dynamic and photovoltaic glazing as well as emerging highly insulating technologies including vacuum insulating glass (VIG), aerogels and thin-glass based multi-pane configurations. While windows are specified based on expected performance as installed, the energy savings realized by high performance windows are delivered over time. This makes it critical to understand and maximize the durability of high-performance windows to ensure those projected energy savings are delivered. Present methods for evaluating durability are based on existing technologies. These methods may not apply or be adequate for newer emerging technologies which often present novel failure mechanisms that need to be understood and evaluated differently. In this presentation, we will discuss our efforts to define appropriate methods to improve the evaluation of many existing technologies as well as evaluate the durability of emerging window technologies. This work results from the combination of an extensive review of various international standards as well as existing scientific literature. In addition, input was gathered from multiple industry stakeholders regarding present practice as well as feedback on proposed improvements to existing methods. Here we will share these findings and present proposed improvements to developing and existing durability evaluation protocols.

building envelope↗

Highly disordered amorphous Li-battery electrolytes

"Medium-entropy" highly disordered amorphous Li garnets, with ≥4 unique local bonding units (LBUs), hold promise for use as solid-state electrolytes in hybrid or all-solid-state batteries owing to their grain-boundary-free nature and low-temperature synthesis requirement. Through this work, we resolved the local structure of amorphous Li garnet and understood their implication for Li dynamics. These medium-entropy amorphous structures possess unique characteristics with edge- and face-sharing LBUs, not conforming to the classic Zachariasen glass formation rules, and can be synthesized in a wide but processing-friendly temperature range (<680°C). Within these amorphous structures, Li and Zr are identified as the network formers and La as network modifier, with maxima in Li dynamics observed for smaller Li-O and Zr-O coordination; this structure understanding serves as a baseline for identifying additional network formers to further modulate Li transport. In conclusion, our insight provides fundamental guidelines for the structure and phase design for amorphous Li garnets and paves the way for their integration in next-generation batteries.

25 ENERGY STORAGE↗

Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor?

While the bulk structure of vapor-deposited glasses has been extensively studied, structure at buried interfaces has received little attention, despite being important for organic electronic applications. To learn about glass structure at buried interfaces, we study the structure of vapor-deposited glasses of the organic semiconductor DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styrylbenzene) as a function of film thickness; the structure is probed with grazing incidence X-ray scattering. Here, we deposit on silicon and gold substrates and span a film thickness range of 10–600 nm. Our experiments demonstrate that interfacial molecular packing in vapor-deposited glasses of DSA-Ph is more disordered compared to the bulk. At a deposition temperature near room temperature, we estimate ~8 nm near the substrate can have modified molecular packing. Molecular dynamics simulations of a coarse-grained representation of DSA-Ph reveal a similar length scale. In both the simulations and the experiments, deposition temperature controls glass structure beyond this interfacial layer of a few nanometers.

36 MATERIALS SCIENCE↗

Interplay between aging and rejuvenation in spin glasses

Aging in a single-crystal spin glass (Cu 0.92 ⁢Mn 0.08 ) has been measured using ac susceptibility techniques over a temperature range of 0.3–0.8𝑇 𝑔 . In these studies, traditional aging experiments (or “quench” aging protocols) are compared to aging curves constructed from finite-cooling-rate curves. By comparing the growth rates of spin glass order between the two types of aging curves, it is determined that quantitative comparisons between protocols that are taken by quenching and protocols using a finite cooling rate are not possible without a deeper understanding of the interplay between aging and rejuvenation. Finally, we then demonstrate that the data presented indicate that rejuvenation, rather than cumulative aging, is the cause of the discrepancies between the two growth rates.

dynamical phase transitions↗

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

The altered glasses produced during aqueous dissolution of silicate and borosilicate glasses are among the most complex structures to understand at the atomic level due to their amorphous nature, random porosity and various levels of hydration. In this study, we gained insights of the complex atomic structures of altered aluminoborosilicate glasses by combining a range of experimental and computational approaches. The altered glasses were prepared by dissolution of three glasses with varying level of alumina in acid for 7 days. A comprehensive set of experimental [elemental analysis, high-energy X-ray diffraction, 29 Si and 27 Al solid-state nuclear magnetic resonance (NMR), and O 1s X-ray photoelectron spectroscopy (XPS)] and modeling (molecular dynamics (MD) simulations using non-reactive and reactive force fields) were used to study the atomic structures of these altered glasses. Elemental analysis showed that most of the B in the pristine glasses was leached into the solution and was not contained in the altered glass. The 29 Si and 27 Al solid-state NMR spectra revealed that the altered glasses have more polymerized silicate network as compared to those in the pristine glasses due to the reformation of linkages among Si and Al oxygen polyhedral in the altered glasses. The bridging and non-bridging (or hydroxyl O) atoms in the altered glasses were also quantified from their O 1s XPS spectra. Atomic structure models of the altered glasses were constructed by using MD simulations using the reactive force field based on the compositional information obtained from experiments. Various pore structures were generated using the charge-scaling (CS) method by using different initial densities and CS temperatures; the best CS parameters of each alternated glass were then determined by comparing with the experimental structure factors obtained from high energy X-ray diffraction. Pore and the atomic structures and vibrational properties around these pore surfaces were analyzed. Furthermore, these results from this comprehensive study thus provides a realistic insight into the pore morphology, atomic structure, and vibrational properties of altered glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses

Abstract It is known that deformation in disordered materials such as metallic glasses and supercooled liquids occurs via the cooperative rearrangement of atoms or constituent particles at dynamical heterogeneities, commonly regarded as point-like defects. We show via molecular-dynamics simulations that there is no apparent relationship between atomic rearrangements and the local atomic environment as measured by the atomic-level stresses, kinetic and potential energies, and the per-atom Voronoi volume. In addition, there is only a weak correlation between atomic rearrangements and the largest and smallest eigenvalues of the dynamical matrix. Our results confirm the transient nature of dynamical heterogeneities and suggest that the notion of defects may be less relevant than that of a propensity for rearrangement.

36 MATERIALS SCIENCE↗

Magnetic glassiness in noncentrosymmetric Sm 7 Pd 3 : Interplay of magnetic frustration, long-range order, and frozen domains

Here, we present a comprehensive investigation of the intricate spin dynamics in the noncentrosymmetric compound Sm 7 ⁢Pd 3 , revealing the coexistence of spin-glass, domain-glass, and ferromagnetic (FM) behaviors. Magnetic field-dependent measurements indicate large coercivity, suggesting ferromagnetic domain formation below the Curie temperature (𝑇 C ≈ 173 K), while temperature-dependent magnetization data point to antiferromagnetic (AFM) coupling, highlighting the competition between FM and AFM interactions. Detailed ac susceptibility, isothermal remanent magnetization, and aging effect measurements demonstrate the presence of two distinct types of glassiness in the sample, and their possible origins are discussed extensively. Magnetization measurements reveal the mixing of the 𝐽 = 5/2 ground state of Sm 3+ with the excited 𝐽 = 7/2 multiplet, lying 965 K above. The specific heat data show further crystalline electric field splitting of the 𝐽 = 5/2 state into a ground-state doublet and a fourfold-degenerate excited state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Gasdynamics of explosions today.

A brief review is given of blast and detonation wave phenomena and some of their uses in war and peace. It is concluded that great strides have been made over the last three decades toward the physical understanding, the analytical-numerical solution, and the measurement of dynamic and thermodynamic quantities, also taking into consideration severe environments and extremely short durations. Questions of internal ballistics are discussed together with hypervelocity launchers and shock tubes, collapsing cylindrical drivers, spherical implosions, explosive weapons, dynamic response, and equation of state data.

Brode, H. L.↗

Measurements of radiated elastic wave energy from dynamic tensile cracks

The role of fracture-velocity, microstructure, and fracture-energy barriers in elastic wave radiation during a dynamic fracture was investigated in experiments in which dynamic tensile cracks of two fracture cofigurations of double cantilever beam geometry were propagating in glass samples. The first, referred to as primary fracture, consisted of fractures of intact glass specimens; the second configuration, referred to as secondary fracture, consisted of a refracture of primary fracture specimens which were rebonded with an intermittent pattern of adhesive to produce variations in fracture surface energy along the crack path. For primary fracture cases, measurable elastic waves were generated in 31 percent of the 16 fracture events observed; the condition for radiation of measurable waves appears to be a local abrupt change in the fracture path direction, such as occurs when the fracture intersects a surface flaw. For secondary fractures, 100 percent of events showed measurable elastic waves; in these fractures, the ratio of radiated elastic wave energy in the measured component to fracture surface energy was 10 times greater than for primary fracture.

Boler, Frances M.↗