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Wang, S. Y.

Publications and source records attributed to Wang, S. Y..

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi 2 Te 3 : an ab initio study

Bismuth telluride (Bi 2 Te 3 ) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi 2 Te 3 and Sb 2 Te 3 chalcogenide compounds have the same crystal structure. While Sb 2 Te 3 has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi 2 Te 3 can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi 2 Te 3 during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi 2 Te 3 as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi 2 Te 3 . In comparison with the local structures in Sb 2 Te 3 , we found that the degree of distortion of the octahedrons in the Bi 2 Te 3 system is smaller than that in Sb 2 Te 3 system. Moreover, the changes in the dynamical properties of Bi 2 Te 3 from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi2Te 3 and Sb 2 Te 3 are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi 2 Te 3 at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr77Rh23 from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr77Rh23 alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr77Rh23 system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr77Rh23. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. Our findings shed light on the nature of atomic local structures of amorphous Zr77Rh23 alloy and have important implications to understanding the formation of various MROs in metallic glasses.

Guo, Y. R.↗
DOE OSTI2019

Local structure origin of ultrafast crystallization driven by high-fidelity octahedral clusters in amorphous Sc 0.2 Sb 2 Te 3

Phase-change material Sc 0.2 Sb 2 Te 3 (SST) can remarkably boost the writing speed of memory devices due to the extremely fast crystallization. It was reflected that the fast crystallization is because Sc stabilizes the 4-fold rings which act as precursors of nuclei in the amorphous phase. Here, by using first-principles molecular dynamics simulations, we studied the local structures in the liquid and amorphous SST at various temperatures. The findings reveal that Sc-centered configurations are almost in the form of stable octahedral clusters, which enhances the local order of the amorphous phase. Different from Sb- and Te-centered clusters which have lower coordination numbers, Sc-centered clusters are mainly in high-coordinated octahedral structures. These Sc-centered octahedral clusters present a high stability in supercooled liquid and amorphous states, remarkably reducing the incubation time of nucleation and speeding up the crystallization. Our study reveals the role of Sc atoms in the liquid and amorphous structure, paving the way for the application of Sc-based phase-change memory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Pressure induced short-range structural changes in supercooled liquid Ge 2 Sb 2 Te 5

Phase-change material such as Ge 2 Sb 2 Te 5 is usually utilized to store data due to the pronounced contrast in optical and electrical properties between crystalline and amorphous phases. As the density differs in the two phases, it is necessary to explore the influence of pressure on the structures of Ge 2 Sb 2 Te 5 , especially for the supercooled liquid which is an inevitable state in the formation of the two phases. The short-range structures in supercooled liquid Ge 2 Sb 2 Te 5 under compression have been investigated by using ab initio molecular dynamics simulation. The supercooled liquid eventually changes to a solid with an increase in pressure. During the process, tetrahedrons decrease slightly, revealing that tetrahedral structures are insensitive to the pressure. Octahedrons increase as the pressure is less than 3.7 GPa and then decrease, suggesting that a moderate pressure can promote the formation of octahedrons. The body-centered-cubic, face-centered-cubic and hexagonal closed-packed structures are observed at 9.9 GPa and then increase gradually. Additionally, it is noticed that Sb- and Te-centered clusters prefer Ge-centered clusters to forming the high-coordinated short-range structures during the compression process. Here our research makes us aware of the effects of pressure on short-range structures in supercooled liquid, which is of great importance in the application of phase-change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The local structural differences in amorphous Ge-Sb-Te alloys

Chalcogenide alloys in pseudobinary line between Sb 2 Te 3 and GeTe are extensively utilied in phase change memories for optical and electronic contrast between crystalline and amorphous phases. Different from the crystalline structure, the understanding of amorphous structures is still insufficient due to disorder and distortion. By employing first-principle molecular dynamics simulations and atomistic cluster alignment analysis, the short-range orders and the associated distortions of amorphous Sb 2 Te 3 , Ge 1 Sb 2 Te 4 , Ge 2 Sb 2 Te 5 , Ge 3 Sb 2 Te 6 and GeTe are investigated to explore the origin of nature difference. The results reveal that Gesingle bondGe and Sbsingle bondSb bonds present a notable competitive mechanism with GeTe content. The GeTe content has a great influence on Ge- and Te-centered short-range orders but little influence on the structures of Sb-centered clusters, especially for the octahedral sites and unidentified structures. The tetrahedrons in Ge-centered clusters of each alloy show a close proportion, but the fraction of tetrahedrons in total clusters increases with the increasing GeTe content due to the increase in the ratio of Ge atom. As for the distortions of clusters, the distorted tetrahedrons in Ge 2 Sb 2 Te 5 are closest to the standard tetrahedron, the Peierls distortion of Ge-centered 6-fold octahedron reduces with an increase in GeTe content whereas that of Sb-centered 6-fold octahedron shows a little change. Also, it is found that GeTe content can inhibit the formation of nanocavity but contribute to the formation of the odd rings. Our findings deepens the understanding of amorphous structures, which can promote the design and application of phase-change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural signature and transition dynamics of Sb 2 Te 3 melt upon fast cooling

Crystalline Sb 2 Te 3 is widely studied due to its important applications in memory materials and topological insulators. The liquid and amorphous structures of this compound as well as the dynamics upon quenching, however, are yet to be fully understood. In this paper, we have systematically studied the dynamical properties and local structure of Sb 2 Te 3 at different temperatures using ab initio molecular dynamics simulations. The calculated structure factors agree well with the experimental results. The atomic number density and mean-squared displacement as a function of temperature clearly indicate three states as the temperature decreases, namely, melt, undercooled liquid and glass state, respectively. By analyzing the chemical environments and bond-angle distribution functions, we demonstrate that the most probable short-range motifs in the Sb 2 Te 3 system are defective octahedrons, and they are connected with each other via four-fold rings. Finally, this interesting structural feature may be responsible for the high fragility and easy phase transition upon glass forming that is applied in memory devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show that moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Si-centered capped trigonal prism ordering in liquid Pd 82 Si 18 alloy study by first-principles calculations

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd–Si liquid at the eutectic composition (Pd 82 Si 18 ). Here, a strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82 Si 18 alloy glass.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Measurement of the electron and ion temperatures by the x-ray imaging crystal spectrometer on joint Texas experimental tokamak

An x-ray imaging crystal spectrometer has been developed on joint Texas experimental tokamak for the measurement of electron and ion temperatures from the K{sub α} spectra of helium-like argon and its satellite lines. A two-dimensional multi-wire proportional counter has been applied to detect the spectra. The electron and ion temperatures have been obtained from the Voigt fitting with the spectra of helium-like argon ions. The profiles of electron and ion temperatures show the dependence on electron density in ohmic plasmas.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Proton beam shaped by “particle lens” formed by laser-driven hot electrons

Two-dimensional tailoring of a proton beam is realized by a “particle lens” in our experiment. A large quantity of electrons, generated by an intense femtosecond laser irradiating a polymer target, produces an electric field strong enough to change the trajectory and distribution of energetic protons flying through the electron area. The experiment shows that a strip pattern of the proton beam appears when hot electrons initially converge inside the plastic plate. Then the shape of the proton beam changes to a “fountain-like” pattern when these hot electrons diffuse after propagating a distance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electronic and optical properties of novel carbon allotropes

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of the electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dynamics and diffusion mechanism of low-density liquid silicon

A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local structure order in Pd 78 Cu 6 Si 16 liquid

The short-range order (SRO) in Pd 78 Cu 6 Si 16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd 9 Si 2 motif, namely the structure of which motif is similar to the structure of Pd-centered clusters in the Pd 9 Si 2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Broadband optical absorption by tunable Mie resonances in silicon nanocone arrays

Nanostructure arrays such as nanowire, nanopillar, and nanocone arrays have been proposed to be promising antireflection structures for photovoltaic applications due to their great light trapping ability. In this paper, the optical properties of Si nanopillar and nanocone arrays in visible and infrared region were studied by both theoretical calculations and experiments. The results show that the Mie resonance can be continuously tuned across a wide range of wavelength by varying the diameter of the nanopillars. However, Si nanopillar array with uniform diameter exhibits only discrete resonance mode, thus can't achieve a high broadband absorption. On the other hand, the Mie resonance wavelength in a Si nanocone array can vary continuously as the diameters of the cross sections increase from the apex to the base. Therefore Si nanocone arrays can strongly interact with the incident light in the broadband spectrum and the absorbance by Si nanocone arrays is higher than 95% over the wavelength from 300 to 2000 nm. In addition to the Mie resonance, the broadband optical absorption of Si nanocone arrays is also affected by Wood-Rayleigh anomaly effect and metal impurities introduced in the fabrication process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Efficient Schottky-like junction GaAs nanowire photodetector with 9 GHz modulation bandwidth with large active area

Efficient, low capacitance density GaAs/Indium-Tin-Oxide Schottky-like junction photodetectors with a 50 μm square active are fabricated for operation in the gigahertz range. Modulation bandwidth is experimentally measured up to 10 GHz at various applied reverse biases and optical intensities to explore the effects of photo-generated carrier screening on modulation bandwidth. Last, the bandwidth dependence on applied reverse bias and optical intensity is simulated as a means to quantify average carrier velocities in nanowire material systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Cooling for SC devices of test cryomodule for ADS Injector II at IMP

The superconducting half-wave resonance cavities connected in series with superconducting solenoids will be applied to the Injector II of the Accelerator Driven Sub-critical System (ADS) to be built at the Modern Physics Institute, China. A test system has been developed for the purpose of performance test of the HWR cavities as well as validating the relevant technique for cooling the cavity and the solenoids together. It mainly comprises a cryogenic valve box (TVB), a test cryomodule (TCM1) and transfer lines. The TCM1 includes one HWR cavity, two superconducting solenoids, one cold BPM and their cooling system. The design of the TCM1 cryostat was carried out by the Shanghai Institute of Applied Physics (SINAP), CAS. Both the cavity and the solenoids will work at 4.4 K by bath cooling. The fast cooling down for the cavity from around 100 K to 120 K is required to avoid degrading of the cavity performance. After cool down and before energization, the solenoids should be warmed up to above 10 K and re-cooled down for the purpose of degaussing. The TCM1 can not only be cooled by using the dewar-filling system, but also operated by the refrigerator system. For the purpose of reducing the heat loads to the cold mass at 4 K from room temperature, thermal radiation shields cooled by liquid nitrogen flowing in tubing were employed. This paper presents the design details of cooling circuits and thermal shields of the TCM1 as well as related calculations and analyses.

43 PARTICLE ACCELERATORS↗