Zejun Ding

Monte Carlo study of secondary electron emission

Based on our previous Monte Carlo simulation model of electron interactions with solids, including cascade secondary electron production, in which an optical dielectric function was used to describe electron energy loss and the associated secondary electron excitation, we have systematically investigated secondary electron generation and emission for 19 metals. The calculated secondary yield curve for primary beam energy ranging from 100 eV to 2 keV was found to correspond with the experimental universal curve. The dependence of the secondary yield on the work function was studied numerically, leading to a remarkable scattered deviation from Baroody’s relationship. This deviation shows that the secondary yield relates to different aspects of behavior by electrons in a metal, such as the cascade production process, the stopping power and specific energy loss mechanism for a sample, and the dependence on the electron density of states. The results provide an explanation for the scattered data on the experim...

Changeable position of SPR peak of Ag nanoparticles embedded in mesoporous SiO2 glass by annealing treatment

Small Ag particles or clusters doped mesoporous SiO2 composite glass were prepared by the sol–gel process combined girradiation at room temperature and in ambient pressure. High-resolution transmission electron microscope (HRTEM) has revealed the existence of Ag nanoparticles and their growing through annealing treatments. With the particle size changing, an interesting reversible peak shift effect of the surface plasma resonance (SPR) was observed in the optical absorption measurement, which is explained as a comprehensive competitive result of both intrinsic property (size effect) and extrinsic influence from the matrix or the surrounding medium (interface interaction and its induced spill-out effect). # 2002 Elsevier Science B.V. All rights reserved.

High pressure photoluminescence of CdZnSe quantum dots : Alloying effect

The pressure dependence of photoluminescence of wurtzite 5.5nm CdZnSe alloy quantum dots (QDs) was studied and compared with that of the wurtzite 3.5nm CdSe QDs. The direct Γ energy gaps of wurtzite QDs were found to increase with the pressure, and the pressure coefficients were gained as 35.4meV∕GPa for CdZnSe and 28.4meV∕GPa for CdSe QDs. The authors attributed the high value of pressure coefficient for CdZnSe alloy QDs to the alloying effect with strengthening the anion-cation s‐s orbital coupling and weakening p‐d orbital coupling in the alloy. The result demonstrates that the alloying process has a dominant role in the electronic state and structure transition under high pressure.

‘Crystal Genes’ in Metallic Liquids and Glasses

We analyze the underlying structural order that transcends liquid, glass and crystalline states in metallic systems. A genetic algorithm is applied to search for the most common energetically favorable packing motifs in crystalline structures. These motifs are in turn compared to the observed packing motifs in the actual liquid or glass structures using a cluster-alignment method. Using this method, we have revealed the nature of the short-range order in Cu64Zr36 glasses. More importantly, we identified a novel structural order in the Al90Sm10 system. In addition, our approach brings new insight into understanding the origin of vitrification and describing mesoscopic order-disorder transitions in condensed matter systems.The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures close to the alloys Al-10 at.% Sm composition. These motifs are in turn compared to the observed packing motifs in the actual liquid structures using a cluster-alignment method which reveals the average topology. Conventional descriptions of the short-range order, such as Voronoi tessellation, are too rigid in their analysis of the configurational poly-types when describing the chemical and topological ordering during transition from undercooled metallic liquids to crystalline phases or glass. Our approach here brings new insight into describing mesoscopic order-disorder transitions in condensed matter physics.

Cooling rate dependence of structural order in Al90Sm10 metallic glass

The atomic structure of Al90Sm10 metallic glass is studied using molecular dynamics simulations. By performing a long sub-Tg annealing, we developed a glass model closer to the experiments than the models prepared by continuous cooling. Using the cluster alignment method, we found that “3661” cluster is the dominating short-range order in the glass samples. The connection and arrangement of “3661” clusters, which define the medium-range order in the system, are enhanced significantly in the sub-Tg annealed sample as compared with the fast cooled glass samples. Unlike some strong binary glass formers such as Cu64.5Zr35.5, the clusters representing the short-range order do not form an interconnected interpenetrating network in Al90Sm10, which has only marginal glass formability.

IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

SRIM-like codes have limitations in describing general 3D geometries, for modeling radiation displacements and damage in nanostructured materials. A universal, computationally efficient and massively parallel 3D Monte Carlo code, IM3D, has been developed with excellent parallel scaling performance. IM3D is based on fast indexing of scattering integrals and the SRIM stopping power database, and allows the user a choice of Constructive Solid Geometry (CSG) or Finite Element Triangle Mesh (FETM) method for constructing 3D shapes and microstructures. For 2D films and multilayers, IM3D perfectly reproduces SRIM results, and can be ∼102 times faster in serial execution and > 104 times faster using parallel computation. For 3D problems, it provides a fast approach for analyzing the spatial distributions of primary displacements and defect generation under ion irradiation. Herein we also provide a detailed discussion of our open-source collision cascade physics engine, revealing the true meaning and limitations of the “Quick Kinchin-Pease” and “Full Cascades” options. The issues of femtosecond to picosecond timescales in defining displacement versus damage, the limitation of the displacements per atom (DPA) unit in quantifying radiation damage (such as inadequacy in quantifying degree of chemical mixing), are discussed.

Thermal rectification and negative differential thermal conductance in harmonic chains with nonlinear system-bath coupling.

Thermal rectification and negative differential thermal conductance were realized in harmonic chains in this work. We used the generalized Caldeira-Leggett model to study the heat flow. In contrast to most previous studies considering only the linear system-bath coupling, we considered the nonlinear system-bath coupling based on recent experiment [Eichler et al., Nat. Nanotech. 6, 339 (2011)]. When the linear coupling constant is weak, the multiphonon processes induced by the nonlinear coupling allow more phonons transport across the system-bath interface and hence the heat current is enhanced. Consequently, thermal rectification and negative differential thermal conductance are achieved when the nonlinear couplings are asymmetric. However, when the linear coupling constant is strong, the umklapp processes dominate the multiphonon processes. Nonlinear coupling suppresses the heat current. Thermal rectification is also achieved. But the direction of rectification is reversed compared to the results of weak linear coupling constant.

White light emission of Eu3+/Ag co-doped Y2Si2O7

Abstract The Eu 3+ /Ag co-doped rare earth disilicate Y 2 Si 2 O 7 microcrystal was synthesized by sol-gel method. Through controlling the thermal treatment process of Y 2 Si 2 O 7 :Eu 3+ /Ag precursor, various phases (amorphous, α, β, γ, δ) were prepared. White light emission was observed under UV light excitation in the samples heavily doped with Ag. The white light was realized by combining the intense red emission of Eu 3+ , the green emission attributed to the very small molecule-like, non-plasmonic Ag particles (ML-Ag-particles), and the blue emission due to Ag ions. Results demonstrated that Eu 3+ /Ag co-doped Y 2 Si 2 O 7 microcrystal could be potentially applied as white light emission phosphors for UV LED chips.

Structure transformation and remarkable site-distribution modulation of Eu3+ ions in CaMoO4 : Eu3+ nanocrystals under high pressure

High-pressure behaviors of scheelite-type CaMoO4 : Eu3+ nanocrystals with an average size of 30 nm have been investigated by using Raman and luminescence spectroscopy at pressures of up to 21 GPa in a diamond anvil cell (DAC). Under the loading of pressure, the softening of the external T(Bg) mode before 10.8 GPa and the appearance of new Raman peaks suggest a phase transformation around this pressure from scheelite to fergusonite structure. When the pressure is released, the scheelite phase recovers due to the small difference in bond strength between scheelite and fergusonite structures. The transformation pressure is slightly enhanced in nanosized CaMoO4 : Eu3+ as compared to the bulk due to the difference in surface energy between the two samples of different sizes. Moreover, it is identified that the Eu3+ ions occupy both the bulk and the surface sites in CaMoO4 : Eu3+ nanocrystals at ambient pressure by the site-selective excitation, emission and lifetime spectra. As an effective site probe, the red-to-orange luminescence intensity ratio of Eu3+ ions, I(5D0 → 7F2)/I(5D0 → 7F1), is found to exhibit remarkable changes with pressure, which indicates a large variation of the distribution and the local symmetry of Eu3+ ions.

Energy thresholds of discrete breathers in thermal equilibrium and relaxation processes.

So far, only the energy thresholds of single discrete breathers in nonlinear Hamiltonian systems have been analytically obtained. In this work, the energy thresholds of discrete breathers in thermal equilibrium and the energy thresholds of long-lived discrete breathers which can remain after a long time relaxation are analytically estimated for nonlinear chains. These energy thresholds are size dependent. The energy thresholds of discrete breathers in thermal equilibrium are the same as the previous analytical results for single discrete breathers. The energy thresholds of long-lived discrete breathers in relaxation processes are different from the previous results for single discrete breathers but agree well with the published numerical results known to us. Because real systems are either in thermal equilibrium or in relaxation processes, the obtained results could be important for experimental detection of discrete breathers.