vdw-df vdw-df vdw-df 2
|
|
- つかさ こいまる
- 7 years ago
- Views:
Transcription
1 WPI-AIMR 1
2 vdw-df vdw-df vdw-df 2
3 (Semi-)local approximation in density-functional theory - Local density approximation (LDA) Good structural and dynamical properties of solids Too large atomization energy (cohesive energy) - Generalized gradient approximation (GGA) Better structural properties of molecules Better atomization energies for molecules and solids Overestimation of lattice constants (hence underestimation of bulk modulus and vibrational frequencies) Good for describing covalent/ionic bonds Good for hydrogen bonds Lack of long-range dispersion (van der Waals) forces: Weak interactions are described inaccurately 3
4 van der Waals density functional (vdw-df) Exchange-correlation E xc = E revpbe x + E LDA c + E nl c Nonlocal correlation which accounts for vdw interaction E nl c = 1 2 dr 1 dr 2 n(r 1 )φ(q 1,q 2,r 12 )n(r 2 ) q i = q 0 (n(r i ), n(r i ) ) r 12 = r 1 r 2 Dion et al., Phys. Rev. Lett. 92, (2004). 4
5 vdw-df is able to describe vdw interaction Rare gas dimer GGA vdw-df Dion et al., Phys. Rev. Lett. 92, (2004). 5
6 vdw-df gives essentially the same results as PBE- GGA for water monomer θhoh doh (A ) θhoh (degree) doh Potential energy curve PBE* vdw-df CCSD(T) Expt *Perdew-Burke-Ernzerhof GGA IH, J. Chem. Phys. 133, (2010). 6
7 vdw-df is able to describe covalent bonding Graphene vdw!df LDA PBE!E tot (ev) PBE vdw-df Lattice constant (nm) IH and M. Otani, Phys. Rev. B 82, (2010). 7
8 vdw-df yields more accurate binding energy of ice Ih, but equilibrium volume is slightly overestimated Binding energy (Eb), lattice parameter (c/a), and equilibrium volume (V0), bulk modulus (B0) Eb (ev/h2o) c/a V0 (A 3 /H2O) B0 (GPa) PBE vdw-df CCSD(T) Expt CCSD(T): A. Hermann, P. Schwerdtfeger, Phys. Rev. Lett. 101, (2008). IH, J. Chem. Phys. 133, (2010). 8
9 Problems in vdw-df Equilibrium distance overestimated Too repulsive exchange energy used Rare gas dimer GGA vdw interaction near equilibrium overestimated Too large vdw attraction of vdw-df nonlocal correlation vdw-df Dion et al., Phys. Rev. Lett. 92, (2004). 9
10 Band-gap opening at the K point of graphene/ni(111) is not reproduced by vdw-df ARPES experiment vdw-df calculation A. Varykhalov, et al., Phys. Rev. Lett. 101, (2008) M. Vanin, et al., Phys. Rev. B 81, (R) (2010) 10
11 Adsorption energy is calculated accurately, while adsorption distance is generally overestimated by vdw-df Expt. GGA vdw-df DFT-D Expt. Z C Δφ (ev) K. Toyoda, IH, K. Lee, S. Yanagisawa, Y. Morikawa, J. Chem. Phys. 132, (2010) 11
12 Problems in vdw-df Equilibrium distance overestimated Too repulsive exchange energy used Rare gas dimer GGA vdw interaction near equilibrium overestimated Too large vdw attraction of vdw-df nonlocal correlation near the equilibrium vdw-df E vdw-df xc = E revpbe x + E LDA c + E nl c Dion et al., Phys. Rev. Lett. 92, (2004). 12
13 The revpbe exchange reasonably reproduce the Hartree- Fock exchange, but too repulsive at small separation Dion et al., Phys. Rev. Lett. 92, (2004). 13
14 vdw-df vdw-df vdw-df vdw-df Self-consistent vdw-df potential STATE 14
15 vdw-df Lee vdw-df2 vdw-df Self-consistent vdw-df potential STATE 15
16 Improved vdw-df: vdw-df2 C09x Exchange functional of Cooper (C09) Phys. Rev B 81, (R) (2010) Nonlocal correlation of Lee et al (vdw-df2) Phys. Rev. B 82, (R) (2010). for improved description of interface geometry and electronic structure IH and M. Otani, Phys. Rev. B 82, (2010). 16
17 Exchange enhancement factor E GGA x = drne unif x (n)f x (s) PBE revpbe C09 Reproduce revpbe at a large reduced gradient F x Small Fx at a small reduced gradient to reduce repulsion at short distance s C09 [Cooper, Phys. Rev. B 81, (R) (2010)] 17
18 Application of improved vdw-df to adsorption systems Graphene/metal C60/metal 18
19 C09 exchange and vdw-df2 correlation improves the adsorption distance of graphene 300 Graphene/Ni(111) 200 PBE vdw-df Binding energy (mev) Expt. vdw-df2 C09 x Adsorption distance (nm) IH and M. Otani, Phys. Rev. B 82, (2010). 19
20 Band-gap opening at the K point on Ni (111) is reproduced by vdw-df2 C09x vdw-df2 C09x band structure ARPES experiment IH and M. Otani, Phys. Rev. B 82, (2010). A. Varykhalov, et al., Phys. Rev. Lett. 101, (2008) 20
21 C09 exchange and vdw-df2 correlation improves the adsorption distance of graphene Graphene/Pt(111) Binding energy (mev) Expt. vdw-df vdw-df2 vdw-df C09 x vdw-df2 C09 x Adsorption distance (nm) 21
22 Electronic structure of graphene varies depending on the nature of the substrate Band structures of graphene on metal surfaces calculated at the equilibrium distances by vdw-df2c09x Ni E-EF (ev) 5 0 Cu High EF Low -15 n-type doping EF E-EF (ev) Pd 0 Au -5 EF -10 p-type doping Γ n-type doping Κ ΜΓ Κ IH and M. Otani, Phys. Rev. B 82, (2010). Μ 22
23 C60/Au(111): accurate binding energy with vdw-df2 C09x 1 Binding energy (ev) 0-1 PBE Distance vdw-df2 C09 x -2 Expt Distance (nm) IH and M. Tsukada, Phys. Rev. B 83, (2011). 23
24 C09 exchange and vdw-df2 correlation improves the interlayer distance of graphite Graphite c Interlayer binding energy (mev) LDA PBE vdw-df vdw-df2 vdw-df C09 x vdw-df2 C09 x Expt Lattice constant c (nm) LDA PBE vdw-df vdw-df2 C09x Expt. c (nm)
25 vdw-df2 C09x predicts accurate geometry of solid Hexagonal Boron nitride c Interlayer binding energy (mev) Experimental interlayer distance LDA PBE vdw-df vdw-df2 C09 z Lattice constant c (nm) LDA PBE vdw-df vdw-df2 C09x Expt. c (nm)
26 vdw-df vdw-df2 C09x / 26
27 STATE self-consistent vdw-df potential [Public domain (Quantum-espresso SIESTA)] vdw-df2 C09x / / 27
chap1_MDpotentials.ppt
simplest Morse : simplest (1 Well-chosen functional form is more useful than elaborate fitting strategies!! Phys. Rev. 34, 57 (1929 ( 2 E ij = D e 1" exp("#(r ij " r e 2 r ij = r i " r j r ij =r e E ij
More informationThe Phase Behavior of Monooleoylglycerol-Water Systems Mivoshi Oil & Fat Co.. Ltd. Faculty of Science and Technology, Science University of Tokyo Inst
The Phase Behavior of Monooleoylglycerol-Water Systems Mivoshi Oil & Fat Co.. Ltd. Faculty of Science and Technology, Science University of Tokyo Institute of Colloid and Interface Science, Science University
More informationAuthor Workshop 20111124 Henry Cavendish 1731-1810 Biot-Savart 26 (1) (2) (3) (4) (5) (6) Priority Proceeding Impact factor Full paper impact factor Peter Drucker 1890-1971 1903-1989 Title) Abstract
More information1 1.1,,,.. (, ),..,. (Fig. 1.1). Macro theory (e.g. Continuum mechanics) Consideration under the simple concept (e.g. ionic radius, bond valence) Stru
1. 1-1. 1-. 1-3.. MD -1. -. -3. MD 1 1 1.1,,,.. (, ),..,. (Fig. 1.1). Macro theory (e.g. Continuum mechanics) Consideration under the simple concept (e.g. ionic radius, bond valence) Structural relaxation
More information和佐田P indd
2000 B3LYP/6-31G Gaussian 98 03 B3LYP/6-31G* Gaussian STO-3G RHF Gaussian RHF/STO-3G B3LYP RHF 6-31G* STO-3G Schrödinger Schrödinger s p d Schrödinger Schrödinger Hohenberg-Kohn Kohn-Sham Kohn-Sham [1-3]
More information1. Precise Determination of BaAl2O4 Cell and Certification of the Formation of Iron Bearing Solid Solution. By Hiroshi UCHIKAWA and Koichi TSUKIYAMA (
1. Precise Determination of BaAl2O4 Cell and Certification of the Formation of Iron Bearing Solid Solution. By Hiroshi UCHIKAWA and Koichi TSUKIYAMA (Central Research Laboratory, Onoda Cement Co., Ltd.,
More informationスライド 1
Matsuura Laboratory SiC SiC 13 2004 10 21 22 H-SiC ( C-SiC HOY Matsuura Laboratory n E C E D ( E F E T Matsuura Laboratory Matsuura Laboratory DLTS Osaka Electro-Communication University Unoped n 3C-SiC
More information1 2 LDA Local Density Approximation 2 LDA 1 LDA LDA N N N H = N [ 2 j + V ion (r j ) ] + 1 e 2 2 r j r k j j k (3) V ion V ion (r) = I Z I e 2 r
11 March 2005 1 [ { } ] 3 1/3 2 + V ion (r) + V H (r) 3α 4π ρ σ(r) ϕ iσ (r) = ε iσ ϕ iσ (r) (1) KS Kohn-Sham [ 2 + V ion (r) + V H (r) + V σ xc(r) ] ϕ iσ (r) = ε iσ ϕ iσ (r) (2) 1 2 1 2 2 1 1 2 LDA Local
More information1.7 D D 2 100m 10 9 ev f(x) xf(x) = c(s)x (s 1) (x + 1) (s 4.5) (1) s age parameter x f(x) ev 10 9 ev 2
2005 1 3 5.0 10 15 7.5 10 15 ev 300 12 40 Mrk421 Mrk421 1 3.7 4 20 [1] Grassberger-Procaccia [2] Wolf [3] 11 11 11 11 300 289 11 11 1 1.7 D D 2 100m 10 9 ev f(x) xf(x) = c(s)x (s 1) (x + 1) (s 4.5) (1)
More informationuntitled
213 74 AlGaN/GaN Influence of metal material on capacitance for Schottky-gated AlGaN/GaN 1, 2, 1, 2, 2, 2, 2, 2, 2, 2, 1, 1 1 AlGaN/GaN デバイス ① GaNの優れた物性値 ② AlGaN/GaN HEMT構造 ワイドバンドギャップ半導体 (3.4eV) 絶縁破壊電界が大きい
More information1.06μm帯高出力高寿命InGaAs歪量子井戸レーザ
rjtenmy@ipc.shizuoka.ac.jp ZnO RPE-MOCVD UV- ZnO MQW LED/PD & Energy harvesting LED ( ) PV & ZnO... 1970 1980 1990 2000 2010 SAW NTT ZnO LN, LT IC PbInAu/PbBi Nb PIN/FET LD/HBT 0.98-1.06m InGaAs QW-LD
More information1: Sheldon L. Glashow (Ouroboros) [1] 1 v(r) u(r, r ) ( e 2 / r r ) H 2 [2] H = ( dr ψ σ + (r) 1 2 ) σ 2m r 2 + v(r) µ ψ σ (r) + 1 dr dr ψ σ + (r)ψ +
1 1.1 21 11 22 10 33 cm 10 29 cm 60 6 8 10 12 cm 1cm 1 1.2 2 1 1 1: Sheldon L. Glashow (Ouroboros) [1] 1 v(r) u(r, r ) ( e 2 / r r ) H 2 [2] H = ( dr ψ σ + (r) 1 2 ) σ 2m r 2 + v(r) µ ψ σ (r) + 1 dr dr
More information講 座 熱電研究のための第一原理計算入門 第1回 密度汎関数法による第一原理バンド計算 桂 1 はじめに ゆかり 東京大学 2 密度汎関数理論 第一原理 first-principles バンド計算とは 結晶構造 Schrödinger 方程式は 量子力学を司る基本方程式で 以外の経験的パラメータや
講 座 熱電研究のための第一原理計算入門 第1回 密度汎関数法による第一原理バンド計算 桂 1 はじめに ゆかり 東京大学 2 密度汎関数理論 第一原理 first-principles バンド計算とは 結晶構造 Schrödinger 方程式は 量子力学を司る基本方程式で 以外の経験的パラメータや任意パラメータを使わず 基 ある 定常状態において電子 i の状態を定義する波動 本的な物理方程式のみを用いて行う電子状態計算であ
More informationSPring-8_seminar_
X 21 SPring-8 XAFS 2016 (= ) X PC cluster Synchrotron TEM-EELS XAFS / EELS HΨ k = E k Ψ k XANES/ELNES DFT ( + ) () WIEN2k, Elk, OLCAO () CASTEP, QUANTUM ESPRESSO FEFF, GNXAS, etc. Bethe-Salpeter (BSE)
More information1
4 Nano Device Technologies From New Functions of Extreme Substances to Telecommunication Technologies 4-1 Controlling Intermolecular Interactions using Nano- Structural Molecules OTOMO Akira, YOKOYAMA
More information原子・分子架橋系の量子輸送の理論 現状と展望
1cm 10 21 1 m 1nm 10 9 1 10-4 N Maxwell DFT E.Tsuchida and M.Tsukada Phys.Rev.B52(1995)5573-5578 Phys.Rev.B54(1996)7602-7605 J.Phys.Soc.Jpn.67(1998)3844-3858 Chem.Phys.Lett.311(1999)236-240 N.Watanabe
More information46 12 3 1 ATP ( ) ATP ~P 1~P hyd Gº 1 1 1950 ~P hyd Gº Hansia et al. Biophys Chem 119: 127, 2006 ~P hyd Gº 1? ATP hyd Gº ATP ATP ATP ~P ε ~P George [BBA 223: 1, 1970] ~P 2) hyd Gº 1. ph Mg 2+ 2. 1 2 2
More informationLaves A-B AB 2 MgCu 2 (C14) MgZn 2 (C15) MgNi 2 (C36) Laves VASP ZrCr 2 Laves VASP(Vienna Ab-initio Simulation Package) Laves Energy-Volume Quasi-Harm
ZrCr 2 Laves 5633 2009 2 Laves A-B AB 2 MgCu 2 (C14) MgZn 2 (C15) MgNi 2 (C36) Laves VASP ZrCr 2 Laves VASP(Vienna Ab-initio Simulation Package) Laves Energy-Volume Quasi-Harmonic Energy-Volume Phonon-DOS
More information1) T. L. Cottrel, A. J. Matheson, Trans. Farad. Soc., 58, 2336(1962). 2) E. N. Chesnokov, V. N. Panfilov, Teor. Eksp. Khimiya, 17, 699(1981). 3) M. Ko
1) T. L. Cottrel, A. J. Matheson, Trans. Farad. Soc., 58, 2336(1962). 2) E. N. Chesnokov, V. N. Panfilov, Teor. Eksp. Khimiya, 17, 699(1981). 3) M. Koshi, M. Yoshimura, K. Koseki, H. Matsui, "Photoacoustic
More informationFrontier Simulation Software for Industrial Science
PACS-CS FIRST 2005 2005 2 16 17 2 28 2 17 2 28 3 IT IT H14~H16 CHASE CHASE-3PT Protein Protein-DF ABINIT-MP 17 2 28 4 CMOS Si-CMOS CMOS-LSI CMOS ATP 10nm 17 2 28 5 17 2 28 6 CMOS CMOS-LSI LSI 90nm CMOS
More information* 1 1 (i) (ii) Brückner-Hartree-Fock (iii) (HF, BCS, HFB) (iv) (TDHF,TDHFB) (RPA) (QRPA) (v) (vi) *
* 1 1 (i) (ii) Brückner-Hartree-Fock (iii) (HF, BCS, HFB) (iv) (TDHF,TDHFB) (RPA) (QRPA) (v) (vi) *1 2004 1 1 ( ) ( ) 1.1 140 MeV 1.2 ( ) ( ) 1.3 2.6 10 8 s 7.6 10 17 s? Λ 2.5 10 10 s 6 10 24 s 1.4 ( m
More informationThe Evaluation of LBB Behavior and Crack Opening Displacement on Statically Indeterminate Piping System Subjected to Monotonic Load The plastic collap
The Evaluation of LBB Behavior and Crack Opening Displacement on Statically Indeterminate Piping System Subjected to Monotonic Load The plastic collapse and LBB behavior of statically indeterminate piping
More information42 1 Fig. 2. Li 2 B 4 O 7 crystals with 3inches and 4inches in diameter. Fig. 4. Transmission curve of Li 2 B 4 O 7 crystal. Fig. 5. Refractive index
MEMOIRS OF SHONAN INSTITUTE OF TECHNOLOGY Vol. 42, No. 1, 2008 Li 2 B 4 O 7 (LBO) *, ** * ** ** Optical Scatterer and Crystal Growth Technology of LBO Single Crystal For Development with Optical Application
More informationMaterials Studio Basic Training - CASTEP
Materials Studio Basic Training - CASTEP iii, Materials Studio Online Help Tutorials.,. Accelrys Basic Training, Materials Studio,., Online Help,., Materials Studio,,.., Web http://accelrys.co.jp/.,,.,,,.
More informationMikio Yamamoto: Dynamical Measurement of the E-effect in Iron-Cobalt Alloys. The AE-effect (change in Young's modulus of elasticity with magnetization
Mikio Yamamoto: Dynamical Measurement of the E-effect in Iron-Cobalt Alloys. The AE-effect (change in Young's modulus of elasticity with magnetization) in the annealed state of iron-cobalt alloys has been
More informationThe Effect of the Circumferential Temperature Change on the Change in the Strain Energy of Carbon Steel during the Rotatory Bending Fatigue Test by Ch
The Effect of the Circumferential Temperature Change on the Change in the Strain Energy of Carbon Steel during the Rotatory Bending Fatigue Test by Chikara MINAMISAWA, Nozomu AOKI (Department of Mechanical
More information反D中間子と核子のエキゾチックな 束縛状態と散乱状態の解析
.... D 1 in collaboration with 1, 2, 1 RCNP 1, KEK 2 . Exotic hadron qqq q q Θ + Λ(1405) etc. uudd s? KN quasi-bound state? . D(B)-N bound state { { D D0 ( cu) B = D ( cd), B = + ( bu) B 0 ( bd) D(B)-N
More informationpositron 1930 Dirac 1933 Anderson m 22Na(hl=2.6years), 58Co(hl=71days), 64Cu(hl=12hour) 68Ge(hl=288days) MeV : thermalization m psec 100
positron 1930 Dirac 1933 Anderson m 22Na(hl=2.6years), 58Co(hl=71days), 64Cu(hl=12hour) 68Ge(hl=288days) 0.5 1.5MeV : thermalization 10 100 m psec 100psec nsec E total = 2mc 2 + E e + + E e Ee+ Ee-c mc
More information磁性物理学 - 遷移金属化合物磁性のスピンゆらぎ理論
email: takahash@sci.u-hyogo.ac.jp April 30, 2009 Outline 1. 2. 3. 4. 5. 6. 2 / 260 Today s Lecture: Itinerant Magnetism 60 / 260 Multiplets of Single Atom System HC HSO : L = i l i, S = i s i, J = L +
More informationuntitled
TOF ENMA JAEA-RMS) TOF Pre-scission JAERI-RMS (m-state 16 O + 27 Al 150MeV d TOF Nucl. Phys. A444, 349-364 (1985). l = m d Pre-scission Scission 10-19 (Post_scission) (Pre-scission) Proton_fission Alpha_fission
More information光学
Control of Refractive Indices of Optical Polymers: Theoretical Prediction and Molecular Design Method Shinji ANDO The fundamental theory and a method to predict the refractive indices and dispersions of
More informationThe Evaluation on Impact Strength of Structural Elements by Means of Drop Weight Test Elastic Response and Elastic Limit by Hiroshi Maenaka, Member Sh
The Evaluation on Impact Strength of Structural Elements by Means of Drop Weight Test Elastic Response and Elastic Limit by Hiroshi Maenaka, Member Shigeru Kitamura, Member Masaaki Sakuma Genya Aoki, Member
More informationice.dvi
1 2 (2003 2 12 ) 1 1 2 e-mail: komura@comp.metro-u.ac.jp 1 [1] [2] ( ) ( ) K 2 2 I I I I S ( ) 1kg ( 342) 300 g 2 ( ) ( 1 ) ( ) ( ) ( ) ( ) 3 1: A B E [3] [4] Y Y ( ) 95.23 J/K mol 4 20 273.098 K (273.15
More informationスライド 1
Magnetic Properties of Dangling Bond Networks on Hydrogenated Si(111) Surfaces [PRL, 90, 026803 (2003)] Design of newtwork topology makes it magent Curvature-Induced Metallization of Double-walled Semiconducting
More information1
5-3 Photonic Antennas and its Application to Radio-over-Fiber Wireless Communication Systems LI Keren, MATSUI Toshiaki, and IZUTSU Masayuki In this paper, we presented our recent works on development of
More information講義ノート 物性研究 電子版 Vol.3 No.1, (2013 年 T c µ T c Kammerlingh Onnes 77K ρ 5.8µΩcm 4.2K ρ 10 4 µωcm σ 77K ρ 4.2K σ σ = ne 2 τ/m τ 77K
2 2 T c µ T c 1 1.1 1911 Kammerlingh Onnes 77K ρ 5.8µΩcm 4.2K ρ 1 4 µωcm σ 77K ρ 4.2K σ σ = ne 2 τ/m τ 77K τ 4.2K σ 58 213 email:takada@issp.u-tokyo.ac.jp 1933 Meissner Ochsenfeld λ = 1 5 cm B = χ B =
More informationNatural Convection Heat Transfer in a Horizontal Porous Enclosure with High Porosity Yasuaki SHIINA*4, Kota ISHIKAWA and Makoto HISHIDA Nuclear Applie
Natural Convection Heat Transfer in a Horizontal Porous Enclosure with High Porosity Yasuaki SHIINA*4, Kota ISHIKAWA and Makoto HISHIDA Nuclear Applied Heat Technology Division, Japan Atomic Energy Agency,
More information42 3 u = (37) MeV/c 2 (3.4) [1] u amu m p m n [1] m H [2] m p = (4) MeV/c 2 = (13) u m n = (4) MeV/c 2 =
3 3.1 3.1.1 kg m s J = kg m 2 s 2 MeV MeV [1] 1MeV=1 6 ev = 1.62 176 462 (63) 1 13 J (3.1) [1] 1MeV/c 2 =1.782 661 731 (7) 1 3 kg (3.2) c =1 MeV (atomic mass unit) 12 C u = 1 12 M(12 C) (3.3) 41 42 3 u
More informationSiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 1
QMAS SiC 7661 24 2 28 SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 100) MedeA SiC QMAS - C Si (0001)
More informationFig. 3 Coordinate system and notation Fig. 1 The hydrodynamic force and wave measured system Fig. 2 Apparatus of model testing
The Hydrodynamic Force Acting on the Ship in a Following Sea (1 St Report) Summary by Yutaka Terao, Member Broaching phenomena are most likely to occur in a following sea to relative small and fast craft
More informationRate of Oxidation of Liquid Iron by Pure Oxygen Shiro BAN-YA and Jae-Dong SHIM Synopsis: The rate of oxidation of liquid iron by oxygen gas has been s
Rate of Oxidation of Liquid Iron by Pure Oxygen Shiro BAN-YA and Jae-Dong SHIM Synopsis: The rate of oxidation of liquid iron by oxygen gas has been studied using a volume constant technique. The process
More information第122号(A4、E)(4C)/3 宇野ほか
trans Development of high performance heat resistant transparent polyimides based on trans-,,, -cyclopentanetetracarboxylic dianhydride Takaaki Uno Takashi Okada Igor Rozhanskii Toshimitsu Kikuchi Kohei
More information物理予稿01-
http://www.riken.jp/lab/dri/newpro/ 1 7 11 00 11 30 8 11 30 12 00 10 12 00 12 30 12 12 30 12 40 12 40 13 40 15 13 40 14 15 16 14 15 14 20 19 14 20 14 40 20 14 40 15 00 22 15 00 15 20 24 15 20 15 40 26
More informationYuzo Nakamura, Kagoshima Univ., Dept Mech Engr. perfect crystal imperfect crystal point defect vacancy self-interstitial atom substitutional impurity
perfect crystal imperfect crystal point defect vacancy self-interstitial atom substitutional impurity atom interstitial impurity atom line defect dislocation planar defect surface grain boundary interface
More information¼§À�ÍýÏÀ – Ê×ÎòÅŻҼ§À�¤È¥¹¥Ô¥ó¤æ¤é¤®
email: takahash@sci.u-hyogo.ac.jp Spring semester, 2012 Outline 1. 2 / 26 Introduction : (d ) : 4f 1970 ZrZn 2, MnSi, Ni 3 Al, Sc 3 In Stoner-Wohlfarth Moriya-Kawabata (1973) 3 / 26 Properties of Weak
More informationKey Words: average behavior, upper and lower bounds, Mori-Tanaka theory, composites, polycrystals
Key Words: average behavior, upper and lower bounds, Mori-Tanaka theory, composites, polycrystals (Q)1=C1(E)1, (0)2=C2(E)2 (4) QQQ= fi(o)1+f2(2+(1-fi-f2)(o)m E=flIE1+12(6)2+(1-fl-f2)(E)D (5a) (5b) (E)i=1E/D+-y,
More information29 Short-time prediction of time series data for binary option trade
29 Short-time prediction of time series data for binary option trade 1180365 2018 2 28 RSI(Relative Strength Index) 3 USD/JPY 1 2001 1 2 4 10 2017 12 29 17 00 1 high low i Abstract Short-time prediction
More informationStructural Studies of Graphite Intercalation Compounds of Fluorine by Transmission Electron Microscopy Tetsuya Isshiki, Fujio Okino, Yoshiyuki Hattori
Structural Studies of Graphite Intercalation Compounds of Fluorine by Transmission Electron Microscopy Tetsuya Isshiki, Fujio Okino, Yoshiyuki Hattori, Shinji Kawasaki and Hidekazu Touhara Department of
More information12 C 236 U 132 S 208 Pb 70 Z 113 SR000 1 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 U Sythesis Phys. Rev. C 89, 011305(R) (2014) Phys. Rev. Lett 109, 242503 (2013) Phys. Rev. C 86, 031303(R) (2012)
More informationbosai-2002.dvi
45 B-2 14 4 Annuals of Disas. Prev. Res. Inst., Kyoto Univ., No. 45 B-2, 22 5 m 5 m :,,, 1. 2. 2.1 27 km 2 187 km 2 14 % 77 % 47 7, 9 2, 54 6 7, 9 16, 57 8 1, 9 47 2 1 57 5 2.2 45 2 Fig. 1 2 2.3 Fig. 2
More informationOutline I. Introduction: II. Pr 2 Ir 2 O 7 Like-charge attraction III.
Masafumi Udagawa Dept. of Physics, Gakushuin University Mar. 8, 16 @ in Gakushuin University Reference M. U., L. D. C. Jaubert, C. Castelnovo and R. Moessner, arxiv:1603.02872 Outline I. Introduction:
More informationFundamental Study on the SOX Gas Sensor Utilizing Beta-Alumina with Sputtered Praseodymium Oxide Thin Films by Shinya YAO1*, Kenji MIYAGAWA1, Shigeru
Fundamental Study on the SOX Gas Sensor Utilizing Beta-Alumina with Sputtered Praseodymium Oxide Thin Films by Shinya YAO1*, Kenji MIYAGAWA1, Shigeru IIJIMA2 and Zensaku KOZUKA1 1. Faculty of Engineering,
More informationMolecule tomic rbital bridied tomic rbital Valence Shell Electron Pair Repulsion Rule Molecular rbital 2 1+ + 1+ 1+ 1+ 2 9+ + 9+ 9+ 9+ 2 1+ 1+ 1s 1s 2 9+ 9+ 2p 2p 9+ () 2 (2p ) 2 (2p ) 2 (2p ) 1 Energ
More informationSPring8菅野印刷.PDF
20021219Spring-8 Ah/kg Ah/dm 3 Li -3.01 540 3860 2090 Na -2.71 970 1160 1140 Al -1.66 2690 2980 8100 Zn -0.76 7140 820 5800 Fe -0.44 7850 960 7500 Cd -0.40 8650 480 4100 Pb -0.13 11340 260 2900 H 2 0
More informationLaser Ablation Dynamics of Amorphous Film of a Cu-Phthalocyanine Derivative Masahiro HOSODA*,**, Hiroshi FURUTANI*,**. Hiroshi FUKUMURA*,** Hiroshi MASUHARA*, Masanobu NISHII*** Nobuyuki ICHINOSE**,***,
More information修士論文
2004 Decay of timber and its mechanical characteristic 1075015 1075015 1. 1 1. 2. 3. 4. 5. 4.5. 2. JIS 3. 3.1 3.1.1 ( ) ( ) i 3.1.2 3.1.3 10 3.2 ( 3% ) 4 3% ii Decay of timber and its mechanical characteristic
More informationFig, 1. Waveform of the short-circuit current peculiar to a metal. Fig. 2. Waveform of arc short-circuit current. 398 T. IEE Japan, Vol. 113-B, No. 4,
Development of a Quick-Acting Type Fuses for Protection of Low Voltage Distribution Lines Terukazu Sekiguchi, Member, Masayuki Okazaki, Member, Tsuginori Inaba, Member (CRIEPI), Naoki Ikeda, Member, Toshiyuki
More informationFig. 1. Schematic drawing of testing system. 71 ( 1 )
1850 UDC 669.162.283 : 669.162.263.24/. 25 Testing Method of High Temperature Properties of Blast Furnace Burdens Yojiro YAMAOKA, Hirohisa HOTTA, and Shuji KAJIKAWA Synopsis : Regarding the reduction under
More informationT05_Nd-Fe-B磁石.indd
Influence of Intergranular Grain Boundary Phases on Coercivity in Nd-Fe-B-based Magnets Takeshi Nishiuchi Teruo Kohashi Isao Kitagawa Akira Sugawara Hiroyuki Yamamoto To determine how to increase the coercivity
More informationTable 1 Critical temperature, pressure, and density for widely used substances. Netsu Sokutei 31 (1)
Netsu Sokutei 31 (1) 14-22 The Structure and Properties of Supercritical Water Masaru Nakahara (Received November 21, 2003; Accepted December 25, 2003) First we explain the importance of the investigation
More informationIEEE HDD RAID MPI MPU/CPU GPGPU GPU cm I m cm /g I I n/ cm 2 s X n/ cm s cm g/cm
Neutron Visual Sensing Techniques Making Good Use of Computer Science J-PARC CT CT-PET TB IEEE HDD RAID MPI MPU/CPU GPGPU GPU cm I m cm /g I I n/ cm 2 s X n/ cm s cm g/cm cm cm barn cm thn/ cm s n/ cm
More informationC 3 C-1 Ru 2 x Fe x CrSi A A, A, A, A, A Ru 2 x Fe x CrSi 1) 0.3 x 1.8 2) Ru 2 x Fe x CrSi/Pb BTK P Z 3 x = 1.7 Pb BTK P = ) S.Mizutani, S.Ishid
C 3 C-1 Ru 2 x Fe x CrSi A A, A, A, A, A Ru 2 x Fe x CrSi 1).3 x 1.8 2) Ru 2 x Fe x CrSi/Pb BTK P Z 3 x = 1.7 Pb BTK P =.52 1) S.Mizutani, S.Ishida, S.Fujii and S.Asano, Mater. Tran. 47(26)25. 2) M.Hiroi,
More informationFig. 1 Sampling positions from the ingot. Table 2 Chemical compositions of base metal (%) Fig. 2 (unit: mm) Shape and size of fatigue test specimen. T
Friction welding of ADC 12 aluminum alloy diecastings Kazuyoshi KATO* and Hiroshi TOKISUE* Both squeeze and gravity castings of ADC 12 aluminum alloy were friction-welded, using a brake type welding machine.
More informationuntitled
2013 74 Tokyo Institute of Technology AlGaN/GaN C Annealing me Dependent Contact Resistance of C Electrodes on AlGaN/GaN, Tokyo Tech.FRC, Tokyo Tech. IGSSE, Toshiba, Y. Matsukawa, M. Okamoto, K. Kakushima,
More information4/15 No.
4/15 No. 1 4/15 No. 4/15 No. 3 Particle of mass m moving in a potential V(r) V(r) m i ψ t = m ψ(r,t)+v(r)ψ(r,t) ψ(r,t) = ϕ(r)e iωt ψ(r,t) Wave function steady state m ϕ(r)+v(r)ϕ(r) = εϕ(r) Eigenvalue problem
More informationJ. Jpn. Soc. Soil Phys. No. 126, p (2014) ECH 2 O 1 2 Calibration of the capacitance type of ECH 2 O soil moisture sensors Shoichi MITSUISHI 1 a
J. Jpn. Soc. Soil Phys. No. 126, p.63 70 (2014) ECH 2 O 1 2 Calibration of the capacitance type of ECH 2 O soil moisture sensors Shoichi MITSUISHI 1 and Masaru MIZOGUCHI 1 Abstract: Volumetric water contents,
More informationLondon -van der Waals Coulomb Fe, Mn
4 [ ] London -van der Waals physical adsorption electrostatic adsorption ( chemical adsorption London -van der Waals Coulomb Fe, Mn Freundlich Langmuir Linear isotherm m i(ads) = K d m i(soln) m i(ads)
More information1) J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Landolt-BOrnstein Tables", New Series, Vol. 7, Springer, Heidelber
1) J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Landolt-BOrnstein Tables", New Series, Vol. 7, Springer, Heidelberg (1976). 3) Y. Morino, Pure Appi. Chem., 18, 323(1969)
More informationA comparative study of the team strengths calculated by mathematical and statistical methods and points and winning rate of the Tokyo Big6 Baseball Le
Powered by TCPDF (www.tcpdf.org) Title 東京六大学野球リーグ戦において勝敗結果から計算する優勝チームと勝点 勝率との比較研究 Sub Title A comparative study of the team strengths calculated by mathematical and statistical methods and points and winning
More informationuntitled
Tokyo Institute of Technology high-k/ In.53 Ga.47 As MOS - Defect Analysis of high-k/in.53 G a.47 As MOS Capacitor using capacitance voltage method,,, Darius Zade,,, Parhat Ahmet,,,,,, ~InGaAs high-k ~
More informationuntitled
71 7 3,000 1 MeV t = 1 MeV = c 1 MeV c 200 MeV fm 1 MeV 3.0 10 8 10 15 fm/s 0.67 10 21 s (1) 1fm t = 1fm c 1fm 3.0 10 8 10 15 fm/s 0.33 10 23 s (2) 10 22 s 7.1 ( ) a + b + B(+X +...) (3) a b B( X,...)
More information和佐田P indd
B3LYP/6-31G* Hartree-Fock B3LYP Hartree-Fock 6-31G* Hartree-Fock LCAO Linear Combination of Atomic Orbitals Gauss Gaussian-Type Orbital: GTO Gaussian- Type Function: GTF 2 23 1 1 X, Y, Z x, y, z l m n
More informationFig. 1 Experimental apparatus.
Effects of Concentration of Surfactant Solutions on Drag-Reducing Turbulent Boundary Layer In this study, the influence of a drag-reducing surfactant on the turbulent boundary layer was extensively investigated
More informationd (i) (ii) 1 Georges[2] Maier [3] [1] ω = 0 1
16 5 19 10 d (i) (ii) 1 Georges[2] Maier [3] 2 10 1 [1] ω = 0 1 [4, 5] Dynamical Mean-Field Theory (DMFT) [2] DMFT I CPA [10] CPA CPA Σ(z) z CPA Σ(z) Σ(z) Σ(z) z - CPA Σ(z) DMFT Σ(z) CPA [6] 3 1960 [7]
More informationglobal global mass region (matter ) & (I) M3Y semi-microscopic int. Ref.: H. N., P. R. C68, ( 03) N. P. A722, 117c ( 03) Proc. of NENS03 (to be
Gogny hard core spin-isospin property @ RCNP (Mar. 22 24, 2004) Collaborator: M. Sato (Chiba U, ) ( ) global global mass region (matter ) & (I) M3Y semi-microscopic int. Ref.: H. N., P. R. C68, 014316
More informationStudies on the Adsorption Removal of Hydrogen Sulfide Gas Static and dynamic adsorption characteristics of hydrogen sulfide in gaseous phase on porous activated carbons and zeolites Keito Boki Department
More informationFig. 1 Hydrostatic Thrust Bearing Fig. 2 Point loading of elastic half-space
Characteristics of Hydrostatic Bearing/Seal Parts of Hydraulic Pumps and Motors for Water Hydraulic Systems (2nd Report, Theory) Xiongying WANG, Atsushi YAMAGUCHI In this paper, the characteristics of
More informationweak ferromagnetism observed on Shimotokuyama and Ayumikotan natural crystals behaves as pre dicted by Dzyaloshinsky and Moriya, while Wagasennin and
Magnetic Behavior of a-fe2o3, I. Origin of Weak Ferromagnetism and Magnetic Characteristics Masako IWATA (The Research Institute for Iron, Steel and Other Metals, Tohoku University, Katahiracho, Sendai)
More information2
2011 8 6 2011 5 7 [1] 1 2 i ii iii i 3 [2] 4 5 ii 6 7 iii 8 [3] 9 10 11 cf. Abstracts in English In terms of democracy, the patience and the kindness Tohoku people have shown will be dealt with as an exception.
More information第117号(A4、E)4C/3 湯浅ほか
Improved Silica Dispersibility with Functionalized S-SBR for Lower Rolling Resistance Takeshi Yuasa Takuo Sone Tetsuo Tominaga Munetaka Iwano Generally, rolling resistance of tire is closely related to
More information<4D F736F F F696E74202D F188C48F91817A C E7390EC816A2E B8CDD8AB B83685D>
2017 35,487 97.2 95.7 2017 2016 GOOD POINT WEAK POINT 2017 1 2 8,100 26,000 5 110,000 500 5 22,000 10 215,000 1,000 10 21,500 25 525,000 2,500 25 21,000 50 1,025,000 5,000 50 20,500 100 1,950,000
More informationMikio Yamamoto : Young's Modulus of Elasticity and Its Variation with Magnetization in Ferromagnetic Nickel-Copper Alloys. Young's modulus of elastici
Mikio Yamamoto : Young's Modulus of Elasticity and Its Variation with Magnetization in Ferromagnetic Nickel-Copper Alloys. Young's modulus of elasticity and its change with magnetization, that is, the
More informationエネルギー分解における分子の安定化要因の特定法の提案
エネルギー分解における分子の安定化要因の特定法の提案 A Theoretical Proposal of a Controlling Factor for the Stabilization of Molecules by Energy Decomposition Analysis 奥山倫弘 Michihiro OKUYAMA 要旨分子内でどのようにして結合が組み換わるのか, また, この組み換えにより生じる分子の安定化要因を明らかにする事は,
More informationFig. 1 Photography of exercise test by Arm Crank Ergometer. Fig. 2 Photography of exercise test by chair with caster. Arm Crank Ergometer Wheelchair T
Fig. 1 Photography of exercise test by Arm Crank Ergometer. Fig. 2 Photography of exercise test by chair with caster. Arm Crank Ergometer Wheelchair Treadmill Arm Crank Ergometer Arm Crank Ergometer Arm
More information和佐田 裕昭P indd
19 20 Gaussian 20 Gaussian 1998 J. A. Pople Gaussian Windows Macintosh Gaussian 12 [1] 21 HPC2500 Gaussian Gaussian 03 IT Gaussian Gaussian Gaussian 94 5 [2-6] Gaussian 98 1 [7] Gaussian 03 Gaussian 03
More informationスライド 1
High-k & Selete 1 2 * * NEC * # * # # 3 4 10 Si/Diamond, Si/SiC, Si/AlOx, Si Si,,, CN SoC, 2007 2010 2013 2016 2019 Materials Selection CZ Defectengineered SOI: Bonded, SIMOX, SOI Emerging Materials Various
More informationNN_JP_'1203_H1H4.ai
Special Feature Nano-materials by Nanoarchitectonics 02 NIMS NOW 2012 March NIMS NOW 2012 March 03 Special Feature Nano-materials by Nanoarchitectonics Special Feature Nano-materials by Nanoarchitectonics
More information24 Depth scaling of binocular stereopsis by observer s own movements
24 Depth scaling of binocular stereopsis by observer s own movements 1130313 2013 3 1 3D 3D 3D 2 2 i Abstract Depth scaling of binocular stereopsis by observer s own movements It will become more usual
More information橡自動車~1.PDF
CIRJE-J-34 2000 10 Abstract In this paper, we examine the diversity of transaction patterns observed between a single pair of one automaker and one auto parts supplier in Japan. Assumed reasonably that
More informationAuthors' Abstract It in known that the method of feeding powder into split cell affects the adhesion forces of powder beds, especially in fine particle powders. But the effect of the agglomeration phenomenon
More informationWeb Stamps 96 KJ Stamps Web Vol 8, No 1, 2004
The Journal of the Japan Academy of Nursing Administration and Policies Vol 8, No 1, pp 43 _ 57, 2004 The Literature Review of the Japanese Nurses Job Satisfaction Research Which the Stamps-Ozaki Scale
More information<95DB8C9288E397C389C88A E696E6462>
2011 Vol.60 No.2 p.138 147 Performance of the Japanese long-term care benefit: An International comparison based on OECD health data Mie MORIKAWA[1] Takako TSUTSUI[2] [1]National Institute of Public Health,
More information*1 *2 *1 JIS A X TEM 950 TEM JIS Development and Research of the Equipment for Conversion to Harmless Substances and Recycle of Asbe
*1 *2 *1 JIS A 14812008X TEM 950 TEM 1 2 3 4 JIS Development and Research of the Equipment for Conversion to Harmless Substances and Recycle of Asbestos with Superheated Steam Part 3 An evaluation with
More information28 Horizontal angle correction using straight line detection in an equirectangular image
28 Horizontal angle correction using straight line detection in an equirectangular image 1170283 2017 3 1 2 i Abstract Horizontal angle correction using straight line detection in an equirectangular image
More informationFig. ph Si-O-Na H O Si- Na OH Si-O-Si OH Si-O Si-OH Si-O-Si Si-O Si-O Si-OH Si-OH Si-O-Si H O 6
NMR ESR NMR 5 Fig. ph Si-O-Na H O Si- Na OH Si-O-Si OH Si-O Si-OH Si-O-Si Si-O Si-O Si-OH Si-OH Si-O-Si H O 6 Fig. (a) Na O-B -Si Na O-B Si Fig. (b) Na O-CaO-SiO Na O-CaO-B -Si. Na O-. CaO-. Si -. Al O
More informationKII, Masanobu Vol.7 No Spring
KII, Masanobu 1 2 3 4 5 2 2.1 1945 60196075 19759019904 002 Vol.7 No.1 2004 Spring 1194560 1 1946 2 195328 3 4 1958 1960 2196075 5 6 7 8 1946 2 1972 1/23/4 1974 1968481973 1969 3197590 9 1980 1987 41990
More informationMicrosoft Excelを用いた分子軌道の描画の実習
J. Comput. Chem. Jpn.,Vol.9, No.4, pp.177 182 (2010) 2010 Society of Computer Chemistry, Japan Microsoft Excel a*, b, c a, 790-8577 2-5 b, 350-0295 1-1 c, 305-8568 1-1-1 *e-mail: nagaoka@ehimegw.dpc.ehime-u.ac.jp
More information(11-5) Abstract : An ultrasonic air pump utilizing acoustic streaming is discussed and its efficient simulation method using finite element analysis (
(11-5) Abstract : An ultrasonic air pump utilizing acoustic streaming is discussed and its efficient simulation method using finite element analysis (FEA) is suggested in this report. The pump induces
More information