AthenaとArtemisを用いた

1 Athena Artemis EXAFS 2019 3 29 ( ) X (XAFS) XAFS(EXAFS) Bruce Ravel XAFS Demeter (Athena Artemis ) Demeter 64bit Demeter Demeter AichiSR BL5S1 BL11S2 URL EXAFS XAFS Athena Artemis ( ) URL 2 2019 3 29 Athena, Artemis ( BruceRavel ) Athena ( ) ~moleng_04/asakura/ja/others/aug/ Athena, Artemis ( ) ~moleng_04/asakura/ja/others/dtj/ Athena ( AichiSRBL5S1, BL11S2 ) Athena ( AichiSRBL5S1 ) Athena Artemis Hephaestus X XAFS(NEXAFS, XANES) Artemis EXAFS EXAFS Demeter.

2 XAFS Ifeffit BruceRavel GUI ATOMS FEFF FEFF XAFS EXAFS 4 Athena/Artemis EXAFS EXAFS 0(E0) ( ) (k R ) k ( R q ) R Athena Scattering Path( ) EXAFS QFS (Quick First Shell fit) CIF (Crystallographic Information File) ( S02/ E0/R/ 2) ArtemisAthena S02 ( N/ E0/R/ 2) 5 Athena EXAFS Artemis EXAFS Cu dat AichiSRBL5S1 9809 ( ) AichiSRBL6N1, BL11S2 Au dat KEK SPring-8 BL01B1 9809 6 Athena EXAFS (PFBL12C) [Main window] [Pluginregistry] [PFBL12C : Photon Factory, SPring-8, SAGA, and Aichi XAS Beamlines] [Return to main window] [Plugin registry] [Main window] 8 Athena 9809 = sin E: X [eV]d: [ ] : [deg]d[ ] [deg] X E[eV] d9[Energy] energy_attained [Numerator] ( )[Denominator] ( ) BL BL (i0 i1 (kjdqz.))

3 Athena [Datatype] (E) EXAFS xanes NEXAFS (XANES) I0 X I X t [Naturallog] =ln 0 10 ( C ) 2 File Import data Athena ( ) [OK] [Energy] energy_attained [Numerator] i0 [Denominator] i1 [Natural log] [Data type] (E) (xanes EXAFS ) ( ) 11 Main window (1)12 ( ) NEXAFS (XANES) E (EXAFS ) EXAFS E k EXAFS k R EXAFS R q Main window (2) EXAFS k q ( ) k kn (k) n 13 XAFS NEXAFS , XANES ( ) EXAFS EXAFS (XAFS ) ( ) EXAFS 14 Athena/Artemis EXAFS EXAFS 0(E0) ( ) (k R ) k ( R q ) R Athena Scattering Path( ) EXAFS QFS (Quick First Shell fit) CIF (Crystallographic Information File) ( S02/ E0/R/ 2) ArtemisAthena S02 ( N/ E0/R/ 2) 15 Athena EXAFS E0( ) (EXAFS Athena 1 E0 Background pre-edge line post-edge line ( )= ( ) 0( ) 0( 0) 0( ) 0( 0) X ( ) ( ) EXAFS 0(E0) (1) 0( 0)16 0( 0))

4 Normalizationorder 3 2 Pre-edge range -250 ~ -50 E0 Normalization range 50 ~ 1100 Normalized XAFS 0(E0) (2)17 Athena EXAFS Background pre-edge line post-edge line EXAFS ( X ) ( )18 Spline range (1) Plottingk-weights 3 2 3 (2) k kmin0 kmax18 (3) k ( )(4) k ( ) 19 (Spline range ) k ForwardFouriertransformparameters arbitrary k-weight 6~7 Plottingk-weights kw ( ) k=3~13 k 20 ((3) ) Plottingk-weights 3 k= Splinerangein k 0 to Spline range 0~ E0, Spline range, k-range, R-range 21 ((4) )Athena/Artemis EXAFS EXAFS 0(E0) ( ) (k R ) k ( R q ) R Athena Scattering Path( ) EXAFS QFS (Quick First Shell fit) CIF (Crystallographic Information File) ( S02/ E0/R/ 2)

5 ArtemisAthena S02 ( N/ E0/R/ 2) 22 ForwardFouriertransformparameters window Hanning window dk 1 0 k-range( ) ( k )k=3~10k=3~11k=3~12k=3~13k=3~14k=3~ Forward Fourier transform parameters k-range 3~13 BackwardFouriertransformparameters EXAFS (q ) BackwardFourier transform parameters R-range 1to 2 window Hanning window dR 0 Window q ( ) qmin0 qmax18 [prj ]File (1 !) 24 prj AuPd ( ) AuPd 100 C 2018 2 27 KEK XAFS 2017 [ ] XAFS (2018 12 6 ).

6 [ ] T. Nakagawa, H. Nitaniet al., Ultrason. (2005) 249-254. 25 Shift + Ctrl + y [Remove currentgroup] [Remove markedgroups] Alt + k Alt + j( ) (1)26 E0( ) EXAFS Artemis E0 E0 E0 E0 ( ) Athena E0 [Set marked this value of E0] E0 E0 27 Background pre-edge line post-edge line Normalizationorder 3 2 Pre-edge range -250 ~ -70 E0 Normalization range 300 ~ 1000 Pre-edge range Normalization range ( ) 28 0(E0) Plotting k-weights 3 k ( )

7 Kmin0 kmax20 [Plot in k-space] [Stack plots] Increment -5 ( 5) 5 [Applytomarked] 29 (2) [ Title, legend, single file ] Titleformarkedgroupplot [ Title, legend, single file ] Legend location ( top right) Out side 30 Au Splinerangeink 0 to 16 Splinerangeink ( ) [Stack plots] Increment 0 [Apply to marked] ( ) EXAFS E0, Spline range, k-range, R-range 31 ( ) (Au, Pd) k=15 Plotting k-weights 3 [ Title, legend, single file ] Outside ( ) [Plot in k-space] ForwardFouriertransformparametersk-range to Forward Fourier .. ( )32 ( ) Window k 3 NEXAFS (XANES) dk ~1 -1 33 ( ) BackwardFouriertransformparametersR-rang e to Backward Fourier.

8 ( ) Window ( R-range ) R-range dR 0 34 ( )[prj ]File (1 !) File Save marked groups as (E) norm(E) k3 (k) k3 (k) (1 ) ( ) [Title, legend, single file] [Savenextplottoafile] E, k, R, q (1 ) 35 Artemis EXAFS Athena/Artemis EXAFS EXAFS 0(E0) ( ) (k R ) k ( R q ) R Athena Scattering Path( ) EXAFS QFS (Quick First Shell fit) CIF (Crystallographic Information File) ( S02/ E0/R/ 2) ArtemisAthena S02 ( N/ E0/R/ 2)

9 37 Artemis prj Artemis [EXAFS data analysis] Datasets [Add] prj [ ] Artemis: Import from Athena project file Athena Takeparametersfrom Project file [Import selected data] Artemis 38 Artemis FEFF F N S02 R 2 E0 FEFF F S02 N R 2 E0 FEFF Fi(k) i(k) S02 Ni ri i E0 (k )39 Artemis ( ) QFS(Quick First Shellfit) XAFS QFS CIF (Crystallographic Information File) XRD CIF (Au ) CIF AtomWork( ) (2019 3 29 ) 40 (1)

10 Artemis [EXAFS data analysis] Data sets [Add] prj ( ) Feffcalculations [Add] Recent Feffor crystal data file [-----] Open a blank Atom window [OK] 41 (2) Artemis [Feff] Atoms and Feff Name AuSpace Group 225 fm3m( fcc )Edge L3 Lattice constants A= =90 Core El. Au(x, y, z) (0, 0, 0) Run Atoms ( ) Run Feff( ) 42 Scattering Path Scattering Paths Type single scattering 1, 2, 6 Ctrl single scattering 43 (3) Scattering Paths 1 Artemis [Data] Path list Pathlist44 (4) Artemis [Data] [Path] [Quick 4 parameter fit] S02/ E0/ R/ 2 4 Artemis [EXAFS data analysis] G: guess ( )D : define ( )S.