Activities of the A+M Data Center at NIFS

Daiji KatoAtomic and Molecular Data Re

search CenterNIFS

Oct. 3, 2007

EUV spectroscopy for Fe ions– Non-equilibrium ionization in fusion and solar plasmas

Atomic data research for PWI– Hydrogen recycling at refractory metal surfaces– Hydrogen retention in non-occluder metals (endothermic so

lution) International collaboration research project

– Neutral beam attenuation analysis (ADAS)– Spectroscopy of high-Z impurity ions– Dielectric recombination rate– Fe data compilation and evaluation

NIFS databases– Status, international collaboration, recent data input

OUTLINE

1. Construct Collisional Radiative Model for Fe L and M shell ions

2. Produce and evaluate atomic data for Fe ions

3. Measure spectra from LHD, analyze them by non - equilibrium ionization model and verify our model.

4. Apply our model to solar spectra measured by the “Hinode” satellite to understand coronal heating mechanism.

Investigate the Space through

the Sun on the Ground

Oct. 3, 2007

Fe data for non-equilibrium ionization in LHD and Solar-atmosphere

Hinode(Solar-B) satellite launched in September, 2006.

X-ray and EUV telescopes would reveal heating mechanisms of active solar corona.

LHD

Large Helical Device (LHD)

EUV spectroscopy would reveal impurity transport of heavy elements in fusion plasmas.

Ref. http://solar-b.nao.ac.jp/

Oct. 3, 2007

1S 1P 1D 1F 3S 3P 3D 3F 5S

(1)

(2,3

)

(4,7

)

(5)

(6)

3s23p2

3s3p3

3s23p3d

Ip=361eV

Density diagnostics by Fe XIII lines

3p-3d transition (3s23p2-3s23p3d)（ 1 ） 196.525A: 1D2-1F3 (with FeXII)（ 2 ） 200.021A: 3P1-3D2（ 3 ） 201.121A: 3P1-3D1 (with FeXII)（ 4 ） 202.044A: 3P0-3P1（ 5 ） 203.793A+203.826A: 3P2-3D2,3D3（ 6 ） 208.679A: 1S0-1P1（ 7 ） 209.617A: 3P1-3P2

(1)

(2)(3)(4)

(6)

(5)

(7)

#66810-4.3s@LHD

FeXIII

N. Yamamoto (Osaka Univ.)

Oct. 3, 2007

Data compilation and evaluation for Fe ions by international collaboration

• Electron impact excitation and ionization data were compiled and being input into the NIFS databases.

• Proton impact excitation data were compiled. Recommended data set and an analytical fitting formula were presented.

Oct. 3, 2007

Proton collisions are important atT>200eV for transition 3s23p 2P1/2 - 2P3/2 in Al-like Fe XIV

0

5

10

15

20

25

30

35

40

0 100 200 300 400 500

Temperature (eV)

Col

lisio

n ra

te c

oeff

icie

nt (1

0-1

0 c

m3 s-1

)

electronsprotons

Analytic fit

○ – data [Kastner & Bhatia 1979], ▲ – data [Landman 1975], + – data [Bely & Faucher 1970], - data [Heil et al 1983], and - data [Burgess 2005] for different methods of consideration of small impact parameter region; thin solid line – electron rate coefficient of [Storey et al. 1996].

Ip=392eV

NIFS-DATA-095, I. Skobelev, I. Murakami, T. KatoRecommended Data on Proton-Ion Collision Rate Coefficients for Fe X - Fe XV Ions, Jan. 2006

Oct. 3, 2007

CoBIT (Corona eBIT)

High temperatureSuper-conducting coil

LaB6 e-gun

～ 10cm

Ee: 0.1-1 keVIe: >10mAB~0.1TLN2 cooling

EUV spectroscopy of Fe ions by means of Low energy Electron-Beam-Ion-Trap

N. Nakamura (UEC) & H.A. Sakaue (NIFS)

Oct. 3, 2007

Excited state formation and Hα emission in low density plasmas above metal surface

Accomodation

H ＋

H* + e e

N=3 excited-state formation at surfaces

Hα photons per hydrogen atom ～ 0.44

H* + e

eH + H －

H + H* + e

H ＋ + H* + 2e

H2

H2

＋

e

H + H*

H ＋ + H* + e

e

H + H*

H ＋

H* + hνH* + e H ＋

H ＋e

eH －

eH* + e

e

e

Hα photons per hydrogen atom < 0.1 for Te=10-1000eV, ne=1012-14cm-3

Hα photons per hydrogen molecule < 0.1 for Te=10-1000eV, low ne

H* + e

Tsurface < 0.1 eV

Oct. 3, 2007

T. Tanabe et al.; J. Nucl. Mater. 220-222 (1995) 841.

Dα (656.1 nm) emission from neutrals of a deuteron beam reflected at Mo surfaces

Dα emission intensity is nearly proportional to reflection coefficient of Mo for E > 1 keV.

About 2 % of reflected particles emit Dα photons. -> about 4 % of reflected particles in N=3 state.

Oct. 3, 2007

• Existence of excited states in neutral H atoms reflected at metal surfaces increase photon emission and charge exchange in edge plasmas. － Recycling diagnostics and collisional sheath.

• Theories are being developed based on atomic and solid state physics.

Oct. 3, 2007

Squared of wavefunction for resonance states of H(n=2). sp-hybridization above Al surface.

Energy level shift and broadening of excited states of atomic hydrogen above metal surfaces

Oct. 3, 2007

The semi-classical theory for single electron capture by an receding proton from metal slab

De Broglie wavelength of ion << extent of electron wavefunction 　

（ = proton kinetic energy ≥ 1eV ）

Ion kinetic energy >> Electronic transition energy

For electrostatic dielectric response of solids,

Ion velocity ≤ 10-8 cm × plasma frequency （ 1016 s-1 for ne=1023 cm-3 ）

（ = proton kinetic energy ≤ 25 keV ）

Electronic transition is treated by quantum mechanics

Ion motion is represented by classical trajectories

Constant velocity classical trajectory normal to surface

Free electron gas in metal slab　

＋　 Dielectric response of the electron gas　（ Static linear density response

theory）

1D model: degrees of freedom of electron motion are restricted to the direction normal to the surface.

Oct. 3, 2007

Occupation probabilities of H levels by single-electron capture

Occupation probabilities of excited levels steeply decline as proton velocity decreases. At lower energies of incidence, lower abundance of excited states, although higher reflection coefficients.

Oct. 3, 2007

0 40 80 120 160 2000

50

100

Nor

mal

ized

H o

r H

e-1

inte

nsit

y [a

.u.]

Time [sec]

Li deposition startsH-α

He-I

Y. Hirooka (NIFS)

PWI experiment at NIFS

Photon Emission measurement above PFC surfaces

Moving Surface PWI experiment facility

Theories should be verified by PWI experiments in laboratory devices. Material selection is important.

Metals of higher energy reflection, larger fraction of excited states.Excited state abundance depends on profile of Fermi surfaces.

Oct. 3, 2007

Binding energies of H atoms trapped at octahedral sites around a mono-vacancy in ferritic iron (bcc). Dotted lines are the binding energies deduced from experimentally observed hydrogen retention. Solid line stands for solution energy of interstitial H atom (tetrahedral-site). □: effective medium theory (EMT).

)Fe()HFe()HVFe()HVFe( 54154n1531-n153 EEEEeb

Besenbacher et al., J. Appl. Phys. 61 (1987)

Multiple trapping of hydrogen atoms by mono-vacancy in metals

Oct. 3, 2007

High H concentration increases vacancy concentration in metals

vacancy-monoper sites trapofnumber avarage:

H-Vac ofenergy free binding:

alinterstitiat ion concentrat H:

exp1

entarpyformation of decrease

energy freeformation vacancy :

1 1

1 2exp

1 exp1

ionconfigurat ofentropy

]M[]X[

ionconcentrat Hionconcentratvacancy :

0

0

0

r

g

x

kTrggx

xx

g

xxx

xkTgx

xkTgxx

x

xx

b

i

bfi

ri

v

f

iiv

ifv

ifiv

iv

：

　

：

：，

深井　有　他，日本金属学会誌　 61(8) 663 (1997).

Oct. 3, 2007

Enhancement of hydrogen retention in Moobserved in high pressure hydrogen exposure

KTx

x

Kx

GPa

v

i

v

1273at 104

Mo pure ofion concentratVacancy

)104(

1273Tat 108.4

5 of exposurehydrogen under

Mo ofion concentrat vacancy Estimated

130

20

3

Ascribed to desorption from vacancy-H clusters? Some other defects, or grain boundaries?

深井　有　他，日本金属学会誌　 61(8) 663 (1997).

Suppose it is due to VH6 clusters,

Oct. 3, 2007

•Present Calculations were performed by means of VASP code.•Generalized Gradient Approximation (PBE type) for an exchange-correlation energy functional of the Kohn-Sham effective potential.•Plane-wave expansion by Projector Augmented-Wave Method.

First principle calculation of defect in metals

Oct. 3, 2007

Induced State by hydrogen atom at octahedral vacancy site

Broaden by overlap with conduction band

Induced by the vacancy. Similar to the surface-state.

Calculated electron density distribution for W53VH

Oct. 3, 2007

Sketch for potential energies of Hat surfaces of mono-vacancy in W

Ea=0.04 eV / H

1/2E(H2)

Ep=0.4 eV / H

Ech= 1 eV / H for VH1,2

0.5-0.7 eV / H for VH3-5

bulk mono-vacancy

Oct. 3, 2007

Formation energy, thermal equilibrium concentration,and solution energy of VHn clusters in W

eV 07.1 eV, 25.3

,)()VH(

SV

S1

BVF

ee

eneeen

in

nee n )VH(FS

Tkeexx n BFVV0V )VH(exp

Oct. 3, 2007

Neutral beam attenuation in LHDDoppler-shift measurement of Hα emission from high energy neutral beam

Study neutral beam attenuation in core plasma and plasma heating, investigate impurity effects

Spectral profiles were carefully examined by means of ADAS code, taking geometrical effects of neutral beam and magnetic configuration into account.

Doppler-shift of Hlines from neutral beams.

Measured spectra agree with calculations (experiment-blue, calculation-red).

downstreamupstream

AB

K. Ikeda, M. Osakabe (NIFS), A. Whiteford (UK)

Oct. 3, 2007

1010

2

3

4

5

6

78910

11

2

3

4

5

6

78910

12

gAr

(s-1)

15.014.814.614.414.214.013.813.613.413.213.012.812.612.412.212.0

wavelength (nm)

0.8

0.6

0.4

0.2

0.0

1200

1000

800

600

400

200

0

Grasp gAr_Cowan_Osal CX_Xe18_Xe f4_51448 LHD_f4_51448#1

Xe17+

57

57

12

1237

37

14

14

50506262

XVII + XVIII

XVII + XVIII

XVII + XVIII

XVII + XVIII

XVII + XVIII

XVII + XVIII

XVII + XVIII

XVII + XVIII

New Xe17+ Line identification based on 4p64d - 4p54d2 　

Xe ion spectra from LHD (yellow), CXS by Tanuma(green), Grasp code(red), Cowan code (blue)

Spectroscopic study on high-Z impurity ions for ITER

T. Kato (NIFS), G. O’Sullivan (Ireland)

Oct. 3, 2007

Ab-initio calculation of dielectric recombination rate coefficients including large-scale configuration set

Dielectric recombination rate for O IV.O3+(2s22p) + e -> O2+**(2s2p2nl + 2p3nl) -> O2+*(2s22pnl + 2s2p3 + 2p4 + 2s2p23l) + hν.

1E-3 0.01 0.1 1 10 100 1000

1E-12

1E-11

1E-10

1E-9

1E-8

Ra

te C

oe

ffic

ien

t [c

m3 s-1

]Te

DRRC RRRC

Dielectric recombination rate for Xe XI.Xe10+ (4d8) + e -> Xe9+.

RR

DR

(eV)

T. Kato (NIFS), M.-Y. Song (Korea)I. Murakami (NIFS), U.I. Safronova, Yu. Ralchenko (USA)

Oct. 3, 2007

DB Name Contents PeriodRecords （ Jun, 2007）

AMDIS

EXCElectron impact excitation of atoms

1961-2006

151,198ION

Electron impact ionization of atoms

DIOElectron impact dissociation of simple molecules

REC Electron recombination of atoms

CHARTCharge exchange of ion-atom collision

1957-2005

4,863

AMDIS MOL (AMOL)

Electron collision with molecules1956-2005

3,595CHART MOL

(CMOL)Heavy particle collision with molecules

SPUTY Sputtering yield of solid1931-2000

1,241

BACKSReflection coefficient of solid surface

1976-2002

396

Numerical and Graphical Database (https://dbshino.nifs.ac.jp)

Oct. 3, 2007

DB Name Contents PeriodRecords （ Jun, 2007）

FUSIONBibliography on Fusion Research extracted from INSPEC

1975-2007

1,364,625

PLASMABibliography on Plasma Science extracted from INSPEC

1970-1986

80,032

AMBibliography on Atomic and Molecular Physics extracted from INSPEC

1970-2007

974,960

Full-INSPEC New!

Whole bibliography of INSPEC1969-2007

-

ORNLBibliography on Atomic Collisions collected at ORNL, USA

1959-2005

76,809

Bibliographic Database (https://dbshino.nifs.ac.jp)

FUSION, AM and PLASMA will no longer be linked with the existing NIFS A&M-databases after July 31st, 2007. The main reason for this is that there has been a strong request for web-access INSPEC (full-spec version covering 1969-2007) at NIFS and this request has recently been granted. Therefore, the INSPEC database can only be reached by contracted parties.

Oct. 3, 2007

Systematic cross section measurements for ion-molecule reactions in hydrogen systems and for charge transfer of multiply charged ions in low energy (< 1 keV) collisions with atoms and molecules have been performed by K. Okuno (Prof., Tokyo Metro. Univ., Japan) since 1980 until 2004 using the octo-pole ion beam guide.

All of the cross section data were input into CMOL and CHART of the NIFS atomic and molecular numerical database.

Recent Data Input

NIFS-DATA-100, K. OkunoLow Energy Cross Section Data for Ion-molecule Reactions in Hydrogen Systems and for Carge Transfer of Multiply Charged Ions with Atoms and Molecules, Apr. 2007

Oct. 3, 2007

Scaling law for electron capture cross sections of highly charged ions from noble gas atoms (super-conducting electron beam ion source, NICE)

H.A. Sakaue (NIFS)

I(20-i)+ Xe

j+

i

j1

2 3 4 5 6 7 8

1

2

3

5

10

0

1

2

3

4

5

6

7

8

0 0.05 0.1 0.15 0.2 0.25

He

Ne

Ar

Kr

Xe

q/IP2

tota

l cro

ss s

ecti

oo

n (

10

-14 c

m2)

our scaling law

Typical coincidence spectrum for the charge state distributions between the product ions and the recoil ions in I20++Xe collisions.

Aq B A( q j )**(n, n ,) B j

A(q i ) B j ( j i)e h h

Total electron transfer cross sections scaled by q/IP2.The solid line represents the our scaling law.

q : initial ion chargeIP: ionization energy of target atom

Iq++ B collision B=

•The electron transfer processes of up to eight electrons (j=8) were clearly observed.•The absolute total electron transfer cross section , partial cross section and , and the branching ratios of decay processes were experimentally determined.•We proposed a simple scaling law for the electron transfer cross sections systematically.

5q30A: IB: He,Ne, Ar, Kr, Xe

qj

q

q,q ij

q 2.610 13 q IP 2(cm2) q : initial ion chargeIP: ionization energy of target atom

Oct. 3, 2007

ALADDIN (A Labelled Atomic Data Interface)Evaluated cross section and rate coefficient for excitation and ionization of atoms. The data format and retrieval system were originally created by IAEA, and the databases are developed at NIFS.http://dpc.nifs.ac.jp/aladdin/

AM database for dielectronic satellite and electron impact cross section developed by Japan-Korea collaborationhttp://dprose.nifs.ac.jp/DB/

Numerical database on sputtering yield, reflection coefficients and mean range developed by collaboration with Dr. Eckstein (MPI, Germany)http://dpc.nifs.ac.jp/DB/Eckstein/

Numerical Data Tables of Rate Coefficients for Electron Dissociative Attachment to Molecular Hydrogen (J. Horacek, Czech Rep.) http://dpc.nifs.ac.jp/DB/DA/

Other database developed by international collaboration

Oct. 3, 2007

FP3-3 Standardization of atomic and molecular data for fusion researchYu. Ralchenko (Univ. of Maryland College Park, USA),

I. Murakami, D. Kato (NIFS)2006 Nov. 29- Dec. 9

• Development approved by the IAEA Data Center Network

• Currently active: NIST, IAEA, ORNL, Paris ObservatoryNFRC(Korea) will join

• Presently finalizing the XML Schema

• Other related projects are under discussion

• New search engine system will communicate with each database through a gate with AMDML of unified XML schema and each database system is not needed to change its database system. “A new gate” system is just required.

• NIFS will be able to contribute to checking the XML schema and joining the new network.

• Related to recent movement on new atomic and molecular database network with Atomic and Molecular Data Markup Language (AMDML).

• Current Atomic Data Search Engine (GENIE) by IAEA is just merging outputs from each database and unified format is required.

• To develop an XML schema allowing for a complete description of atomic, molecular, and particle-surface (solid) interactions and properties, and other tools (Web services) for data exchange.

Oct. 3, 2007

Numerical and graphical databases for Differential Cross Sections of Ionization for Atomic Hydrogen by Proton Impact (P. Lukas, Japan)http://crdb.nifs.ac.jp/dcsdb/

Other database developed by domestic collaboration

References:1) L. Pichl, S. Zou, M, Kimura, I. Murakami, and T. Kato, Total, partial and differential ionization cross sections in proton-hydrogen atom collisions in the energy regeon of 0.1 keV/u - 10keV/u, Journal of Physical and Chemical Reference Data, Vol.33(2004) 1031-1058.2) S. Zou, L. Pichl, M. Kimura and T. Kato, Total and differential cross section calculations for proton-impact ionization of hydrogen at low energies, Physical Review A, Vol.66 (2002) 042707:1-13.

Oct. 3, 2007

Other database developed by domestic collaboration

Oct. 3, 2007

Other database developed by domestic collaboration

Oct. 3, 2007

Scope, Prospects

• For Fusion (PWI, material erosion, impurity and radiation transport, ITER) e.g. W, C, Be, H, He

• For Interdisciplinary (non-equilibrium ionization processes in space plasmas, atomic data for highly charged ions)

• For Industry, ecology (users need standard data, a database platform linking with other databases of gaseous electronics, atmospheric science)