A5049230332- Semiconductor materials and devices
- Advanced ceramic materials synthesis
- Theoretical and Computational Physics
- Graphene research and applications
- Material Dynamics and Properties
- Advancements in Battery Materials
- Glass properties and applications
- Ion-surface interactions and analysis
- Advanced Chemical Physics Studies
- Electronic and Structural Properties of Oxides
- High-pressure geophysics and materials
- Silicon Carbide Semiconductor Technologies
- Quantum, superfluid, helium dynamics
- Chemical and Physical Properties of Materials
- Microstructure and mechanical properties
- Ferroelectric and Piezoelectric Materials
- Advanced Battery Materials and Technologies
- Phase Equilibria and Thermodynamics
- Parallel Computing and Optimization Techniques
- nanoparticles nucleation surface interactions
- Acoustic Wave Resonator Technologies
- Advanced Battery Technologies Research
- Electrostatics and Colloid Interactions
- Advanced Surface Polishing Techniques
- Advanced Data Storage Technologies
Nagoya Institute of Technology
2015-2024
Kansai Electric Power (Japan)
2004-2016
Nagoya Zokei University
2015
Denso (United States)
2013
Centre for Research in Engineering Surface Technology
2007-2012
Japan Science and Technology Agency
2008-2010
Centre de Recherche en Économie et Statistique
2007-2009
Okayama University
2009
National Institute for Materials Science
2009
Center for Responsible Travel
2009
Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and correlations reveal that significant gives rise to large negative pressure in the oxide which dominates positive due steric forces. As result, moves outward oxygen towards interior cluster diffusivity $60%$ higher than oxygen. A stable 40 \AA{} thick amorphous formed; this excellent agreement experiments.
view Abstract Citations (150) References (9) Co-Reads Similar Papers Volume Content Graphics Metrics Export Citation NASA/ADS The Shear Modulus of the Neutron Star Crust and Nonradial Oscillations Stars Strohmayer, T. ; Ogata, S. Iyetomi, H. Ichimaru, van Horn, M. moduli are calculated for bcc crystalline rapidly quenched Coulomb solids produced by Monte Carlo simulation method. shear up to transition temperature include effects thermal fluctuations. An effective modulus appropriate an...
First-principles calculations of the shear modulus tensor are presented for bcc crystalline and rapidly quenched Coulomb solids produced by Monte Carlo simulation method. The moduli calculated temperatures up to melting conditions, including effects thermal fluctuations. An effective appropriate an approximate ``isotropic'' body is introduced through averages over directions.
On the basis of Monte Carlo (MC) data from newly performed simulations for classical one-component plasma (OCP) as well those earlier work, we examine critically validity center-of-mass correction through comparative studies on how computed values excess internal energies depend number N MC particles. It is thereby concluded that cannot be justified fluid OCP; an alternative internal-energy formula derived.
For the purposes of long-term use tungsten divertor walls, formation process fuzzy nanostructure induced by exposure to helium plasma was studied. In present paper, nanostructure's has been successfully reproduced new hybrid simulation method in which deformation material due pressure bubbles simulated molecular dynamics and diffusion atoms random walk based on Monte Carlo method. By results, surface height increased only when retention under steady state. It proven that growth brought about...
The authors describe simulation approaches that seamlessly combine continuum mechanics with atomistic simulations and quantum mechanics. They also discuss computational visualization issues associated these on massively parallel computers. Scientists are combining through integrated multidisciplinary efforts so a single couples diverse length scales. However, the complexity of hybrid schemes poses an unprecedented challenge, developments in scalable algorithms as well interactive immersive...
The dynamics of oxidation aluminum nanoclusters ($20\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ diameter) is investigated using a parallel molecular approach based on variable charge interatomic interactions due to Streitz and Mintmire that include both ionic covalent effects. Simulations are performed for canonical ensembles oxygen $({\mathrm{O}}_{2})$ environments microcanonical atomic $({\mathrm{O}}_{1})$ environments. Structural dynamic correlations in the oxide region calculated, as well...
Adhesion strength between metal and epoxy resin is well-known to reduce significantly in a moist environment. To theoretically understand its mechanisms, we calculate the shear of interfacial adhesion surface oxidized Al bisphenol A with varying number water molecules or hydroxide ions inserted inbetween using hybrid quantum-classical simulation method. The quantum region method, which composed about thousand atoms at interface, treated by electronic density-functional theory implemented on...
Sintering, structural correlations and mechanical behavior of nanophase silica glasses are investigated using large-scale, parallel molecular-dynamics simulations. During the sintering process, pore sizes distribution change without any discernible in morphology. The height position first sharp diffraction peak neutron static structure factor shows significant differences relative to bulk glass. effect densification on properties is also examined.
Equations of state for dense binary-ionic mixture (BIM) plasmas with charge ratios ${\mathit{R}}_{\mathit{Z}}$\ensuremath{\le}4.5 are evaluated both fluid and solid phases on the basis internal energies calculated by Monte Carlo (MC) simulation method. The accuracy results has been confirmed through a sum-rule analysis free energy respect to screening potentials at zero separation in one-component plasmas. Phase diagrams various BIM's appropriate white-dwarf interiors constructed, including...
view Abstract Citations (58) References (15) Co-Reads Similar Papers Volume Content Graphics Metrics Export Citation NASA/ADS Freezing Transition and Phase Diagram of Dense Carbon-Oxygen Mixtures in White Dwarfs Ichimaru, Setsuo ; Iyetomi, Hiroshi Ogata, Shuji The authors present an accurate calculation the phase diagram associated with solidification transitions dense carbon-oxygen mixtures appropriate to interiors white dwarfs, resulting a novel prediction azeotropic diagram. It is...
view Abstract Citations (61) References (25) Co-Reads Similar Papers Volume Content Graphics Metrics Export Citation NASA/ADS Nuclear Reaction Rates in Dense Carbon-Oxygen Mixtures Ogata, Shuji ; Iyetomi, Hiroshi Ichimaru, Setsuo New, first principles calculations of nuclear reaction rates dense carbon-oxygen mixtures appropriate to Type I supernova progenitors are presented for both fluid and bcc crystalline-solid phases, based on accurate Monte Carlo evaluations the screening potentials a...
Using first-principles calculations, we have determined key properties of Ar and Ne in bcc W that relate to the possible bubble formation implanted atoms. The most stable interstitial site Ar/Ne is tetrahedral site, as case H He. An atom causes substantial strain surrounding atoms low electron-density region. calculated migration energy both very small, less than 0.2 eV H. We binding energies nearby found a strong dependence atomic species. attractive interaction between largest. Owing such...
The adhesive bonding of metals using epoxy resin is an important technology in manufacturing industries. It well known that adhesion strength becomes significantly reduced a moist environment. To understand the mechanisms at electronic structure level, we perform atomic dynamics simulations on various Al and interface systems with water molecules inserted contact region. In accordance experimental conditions, layer surface-oxidized to depth 10 Å while bisphenol A type molecule has both OH...
Polarization switching in ferroelectric hysteresis of BaTiO3 proceeds by localized nucleation and subsequent growth domains reverse polarization. While this process is driven the applied electric field, thermal activation can play an important role domain nucleation. As a consequence stochastic nature activation, coercive fields small systems exhibit significant scatter. It demonstrated that statistics observed molecular dynamics simulations consistent with statistical distribution expected...
An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 (rutile) based on the formalism Streitz and Mintmire [J. Adhes. Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to generalized electronegativity equalization principle. The present reproduces vibrational density states, pressure-dependent static dielectric constants, melting temperature, surface relaxation rutile crystal, as well cohesive energy, lattice elastic...
Bridge functions, the neglected terms in hypernetted-chain (HNC) theory of classical fluids, are extracted with high precision from Monte Carlo (MC) simulation data for one-component plasmas. The MC bridge functions extended by use exact short-range Widom expansion and long-range boundary conditions arising compressibility sum rule. An explicit analytic expression is then obtained, leading to improvement on HNC scheme. Accuracy improved scheme confirmed through comparison results examination...
A hybrid quantum-mechanical/molecular-dynamics simulation is performed to study the effects of environmental molecules on fracture initiation in silicon. (110) crack under tension (mode-I opening) simulated with multiple H2O around front. Electronic structure near front calculated density functional theory. To accurately model long-range stress field, quantum-mechanical description embedded a large classical molecular-dynamics simulation. The results show that reaction at silicon tip...