Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Many materials systems are currently under consideration as potential replacements for SiO2 as the gate dielectric material for sub-0.1 μm complementary metal–oxide–semiconductor (CMOS) technology. A systematic consideration of the required properties of gate dielectrics indicates that the key guidelines for selecting an alternative gate dielectric are (a) permittivity, band gap, and band alignment to silicon, (b) thermodynamic stability, (c) film morphology, (d) interface quality, (e) compatibility with the current or expected materials to be used in processing for CMOS devices, (f) process compatibility, and (g) reliability. Many dielectrics appear favorable in some of these areas, but very few materials are promising with respect to all of these guidelines. A review of current work and literature in the area of alternate gate dielectrics is given. Based on reported results and fundamental considerations, the pseudobinary materials systems offer large flexibility and show the most promise toward success...

/pdf/high-k-gate-dielectrics-current-status-and-materials-zjvba0c4u8.pdf

High-κ gate dielectrics: Current status and materials properties considerations

https://dc.engconfintl.org/cgi/viewcontent.cgi?article=1032&context=superalloys_ii

A critical review of high entropy alloys and related concepts

인공고관절의 세라믹 볼 헤드의 기계적 안정성 평가를 위한 3 차원 유한요소 해석

Integration of piezoelectric Pb(Zr,Ti)O3 (PZT) thin films promises to provide silicon-based microelectromechanical systems (MEMS) with added functionality. PZT films with compositions near the tetragonal/rhombohedral morphotropic boundary have been deposited on iridium-coated Si substrates by a thermal chemical vapor deposition (CVD) process using flash vaporized metalorganic precursors. Process variables including (A-site)-to-(B-site) ratios in the precursor mix and deposition times have been surveyed. Stoichiometric, perovskite films with nominal Zr/Ti ratios ranging from 40/60 to 60/40 were obtained. Parallel-plate capacitor structures have been fabricated by depositing Pt top electrodes using e-beam evaporation through shadow masks. Ferroelectric hysteresis loops were measured using a standard ferroelectric tester. Remenant polarization values in the range of 20∼30 μC/cm2 were obtained. For films of 0.5 μm or thicker, piezoelectric hysteresis loops were characterized by dual-beam interferometry. Longitudinal piezoelectric coefficients (d33) of 30∼60 pm/V were observed on the films deposited between 550 and 600°C.

Preparation of Piezoelectric PZT Thin Films by Mocvd for MEMS Applications

In this study, we report high-entropy carbides synthesis with reactive bipolar high-power impulse magnetron sputtering (HiPIMS). Uncontrolled microstructure and stoichiometry development with reactive gas flow rate are major limitations of conventional direct current (DC) and radio frequency (RF) magnetron sputtering of multicomponent carbides. With HiPIMS these chemically disordered crystals structurally and compositionally transform from a carbon-deficient metallic (C/M < 1), to a stoichiometric ceramic zone (C/M ∼ 1), and to a nanocomposite embodiment (C/M > 1), as a function of the carbon content during HiPIMS deposition. X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, scanning electron microscopy, and nanoindentation hardness measurements are combined to demonstrate the three regions of synthesis domain. HiPIMS provides access to metallic, ceramic, and composite carbides with great control over the microstructure and stoichiometry, which is elusive in case of conventional DC and RF magnetron sputtering. Notably, the stoichiometric ceramic zone maintains a constant carbon to metal ratio (C/M ∼ 1) over an extended amount of methane flow before transitioning to a nanocomposite microstructure (C/M > 1). The transition zone breadth depends on materials affinity for carbon that correlates with valence electron concentration (VEC). As such, synthesis conditions for new high-entropy carbides can be understood and predicted based on VEC. 

Bi‐polar High‐Power Impulse Magnetron Sputtering (HiPIMS) Synthesis of High Entropy Carbides

Polaritonic materials that support epsilon-near-zero (ENZ) modes offer the
opportunity to design light-matter interactions at the nanoscale through phenomena like resonant perfect absorption and extreme sub-wavelength light concentration. To date, the utility of ENZ modes is limited in propagating polaritonic systems by a relatively flat spectral dispersion, which gives ENZ modes small group velocities and therefore short propagation lengths. Here we overcome this constraint by coupling ENZ modes to surface plasmon polariton (SPP) modes in doped cadmium oxide ENZ-on-SPP bilayers. What results is a strongly coupled hybrid mode, characterized by strong anti-crossing and a large spectral splitting on the order of 1/3 of the mode frequency. The resonant frequencies, dispersion, and coupling of these polaritonic-hybrid-epsilon-near-zero (PH-ENZ) modes are controlled by tailoring the modal oscillator strength and the ENZ-SPP spectral overlap. As cadmium oxide supports polaritons over a wide range of carrier concentrations without excessive losses, strong coupling effects can potentially be utilized for actively tunable strong coupling at the nanoscale. PH-ENZ modes ultimately leverage the most desirable characteristics of both ENZ and SPP modes through simultaneous strong interior field confinement and mode propagation. As a result, this system could see applications in sub-diffraction modulators using carrier injection schemes, or narrow linewidth thermal emitters working in the 3-5µm spectral window.

Polaritonic hybrid-epsilon-near-zero modes: engineering strong optoelectronic coupling and dispersion in doped cadmium oxide bilayers (Conference Presentation)

The interplay of stress, disorder, and Coulomb screening dictating the mobility of doped cadmium oxide (CdO) is examined using Raman spectroscopy to identify the mechanisms driving dopant incorporation and scattering within this emerging infrared optical material. Specifically, multi-wavelength Raman and UV-vis spectroscopies are combined with electrical Hall measurements on a series of yttrium (X = Y) and indium (X = In) doped X:CdO thin-films. Hall measurements confirm n-type doping and establish carrier concentrations and mobilities. Spectral fitting along the low-frequency Raman combination bands, especially the TA+TO(X) mode, reveals that the evolution of strain and disorder within the lattice as a function of dopant concentration is strongly correlated with mobility. Coupling between the electronic and lattice environments was examined through analysis of first- and second-order longitudinal–optical phonon–plasmon coupled modes that monotonically decrease in energy and asymmetrically broaden with increasing dopant concentration. By fitting these trends to an impurity-induced Frohlich model for the Raman scattering intensity, exciton–phonon and exciton–impurity coupling factors are quantified. These coupling factors indicate a continual decrease in the amount of ionized impurity scattering with increasing dopant concentration and are not as well correlated with mobility. This shows that lattice strain and disorder are the primary determining factors for mobility in donor-doped CdO. In aggregate, the study confirms previously postulated defect equilibrium arguments for dopant incorporation in CdO while at the same time identifying paths for its further refinement.

Jon Paul Maria

Papers

Preparation of Piezoelectric PZT Thin Films by Mocvd for MEMS Applications

Bi‐polar High‐Power Impulse Magnetron Sputtering (HiPIMS) Synthesis of High Entropy Carbides

Polaritonic hybrid-epsilon-near-zero modes: engineering strong optoelectronic coupling and dispersion in doped cadmium oxide bilayers (Conference Presentation)

Effects of strain, disorder, and Coulomb screening on free-carrier mobility in doped cadmium oxide

Towards the Fabrication of Ultra-Thin SOI on Si (001) using Epitaxial Oxide and Epitaxial Semiconductor Growth Processes