2015-2 Joint ICTP/IAEA Workshop on Advanced Simulation and ...indico.ictp.it/event/a08139/session/5/contribution/4/material/0/0.pdf · 2015-2 Joint ICTP/IAEA Workshop on Advanced

2015-2

Joint ICTP/IAEA Workshop on Advanced Simulation and Modellingfor Ion Beam Analysis

C. Jeynes

23 - 27 February 2009

University of Surrey Ion Beam CentreU.K.

IBA IV IAEA Intercomparison

Ion Beam Centre

www.surreyibc.ac.ukIBA IV: IAEA Intercomparison

The IAEA Intercomparison of IBA codes

Joint ICTP/IAEA Workshop on Advanced Simulation and Modelling for Ion Beam Analysis

23 - 27 February 2009, Miramare - Trieste, Italy

Chris JeynesUniversity of Surrey Ion Beam Centre

Guildford, EnglandMonday February 23rd 2009

Ion Beam Centre


IAEA-sponsored intercomparison of IBA software codes

Nuno P. Barradas (Instituto Tecnológico e Nuclear & University of Lisbon)Kai Arstila (Katholieke Universiteit Leuven)Gabor Battistig (MFA Budapest)E. Kótai & Edit Szilágyi (KFKI Budapest) Marco Bianconi & G. Lulli (CNR-IMM Bologna)Nick Dytlewski (IAEA, Vienna)Chris Jeynes (University of Surrey Ion Beam Centre)Matej Mayer (Max-Planck-Institut Garching)Eero Rauhala (University of Helsinki)Mike Thompson (Cornell University New York)

Nuclear Instruments and Methods B262 (2007) 281-303summary at: Nuclear Instruments and Methods B266 (2008) 1338-1342

This talk was presented at the IBA conference in Hyderabad, September 2007

http://www.mfa.kfki.hu/sigmabase/ibasoft/

Ion Beam Centre


Context

• Status of software for Ion Beam Analysis in Materials Development, NAPC/PS/2002/F1.TM - 25886, (IAEA, Vienna 2003)

• E. Rauhala, N.P. Barradas, S. Fazinić, M. Mayer, E. Szilágyi, M. Thompson, Status of ion beam data analysis and simulation software, Nucl. Instr. Meth. B244 (2006) 436

• Barradas & Rauhala chapter on IBA Software in new IBA Handbook (this has been circulated on ION)

• IAEA cross-section CRP: A. Gurbich, I. Bogdanovic-Radovic, M. Chiari, C. Jeynes, M. Kokkoris, A.R. Ramos, M. Mayer, E. Rauhala, O. Schwerer, Shi Liqun and I. Vickridge, Status of the problem of nuclear cross section data for IBA, Nucl. Instrum. Methods Phys. Res., Sect. B, 266(2008)1198-1202

• PIXE & PIGE not considered here

Ion Beam Centre


• Ion Beam Analysis is an accurate and traceable technique• IBA is not trivial to calculate:

– The yield Ψe at detected energy E3 for an element e is given by the triple integral: (D.K.Brice, Thin Solid Films 19 1973, 121)

– Even in the single scattering approx. the calculation is intricate– Many physical effects to take care of

• New generation single scattering codes• Monte Carlo code available for comparison • IAEA persuaded of need for support (cf IAEA support of IBANDL, SigmaCalc)

Need for Intercomparison

Ion Beam Centre


Depth profiling codes

• First Generation Single Scattering Codes– Ziegler (1976)– GISA (Rauhala, 1984)– RUMP (Thompson, 1985)– RBX (Kótai, 1994)

• Straggling Code– DEPTH (Szilágyi, 1995)

• New Generation Single Scattering Codes– DataFurnace (“NDF” Barradas, Jeynes & Webb 1997) – SIMNRA (Mayer, 1997)

• Monte Carlo Code– MCERD (Arstila, 2000)

Ion Beam Centre


Overview of Intercomparison

1. Comparative simulations1. Baseline RBS (sanity check)

a) Screeningb) Pileupc) Double scattering

2. Channelling3. EBS with sharp resonances O(a,a)O: (3.04 MeV 4He) 4. ERD (1.5 MeV He)5. HI-RBS (3.5 MeV Li)6. HI-ERD (50 MeV I)7. NRA (1 MeV 3He)8. NRA (1 MeV D)

2. Detailed analysis of real spectra (RBS)1. a-Si spectrum (sanity check)2. IRMM certified Sb implant in Si 3. HfO/Si sample4. Co-Re multilayer sample (roughness)

Ion Beam Centre


Baseline Calculation

Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single pure Rutherford scattering, no pileup, SRIM 2003)

All codes: 0.3% agreement: yield & height

of various featuresSIMNRA, DataFurnace & RUMP:

0.1% yield & height agreementSurface & interface positions agree at 100eV

SIMNRA, DataFurnace:Edge widths agree at 500eV

0 500 1000 15000

5000

10000

15000

20000

Yiel

d (a

rb. u

nits

)

E (keV)

DEPTH GISA MCERD NDF RBX RUMP SIMNRA

Structure 1, Calculation 1

Theta=150Theta=15000

In=60In=6000, Out=30, Out=3000

Ion Beam Centre


Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single Rutherford scattering with screening, no pileup, SRIM 2003)

Same as previous, but with L’Ecuyer and Andersen screening

Gold signal

SIMNRA & DataFurnaceindistinguishable, RUMP very close

1250 1300 135016000

17000

18000

17000

18000

a)Andersen screening:

NDF RUMP SIMNRA

No screening: NDF RUMP SIMNRA

Yiel

d (a

rb. u

nits

)

E (keV)

b)

Structure 1, Calculations 2 and 3

L'Écuyer screening: DEPTH NDF SIMNRA

No screening: (SIMNRA)

Yiel

d (a

rb. u

nits

)

Ion Beam Centre


Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single pure Rutherford scattering, pileup no PUR, SRIM 2003)

0 500 1000 1500

10

100

1000

10000


Yiel

d (a

rb. u

nits

)

E (keV)

NDF RUMP SIMNRA SIMNRA without pileup

Same as previous but with pileup and no pileup rejection

SIMNRA & DataFurnace almost indistinguishable: difference due to slight variation in pileup treatmentRUMP very close

Ion Beam Centre


Simulation of 50nm Au/200nm SiO2/Si (1MeV 4He+, Bohr straggling, 16keV detector resolution, screened Rutherford scattering, pileup, SRIM 2003, multiple & double scattering)

Same as previous, but with double scattering and pileup

SIMNRA & DataFurnacealmost indistinguishable

0 200 400 600 800 10001

10

100

1000

10000

100000


NDF total DS

SIMNRA total DS

Yiel

d (a

rb. u

nits

)

E (keV)

Ion Beam Centre


Simulation of Channelling

100% substitutional 66keV 1016 Ge/cm2 implant into bulk (100)Si; Si point defect distribution = Ge distribution but with 2% max concentration, Perfect (unreconstructed) surface

Only RBX

Comparison with Monte Carlo code BISIC is impressive

1250 1500 1750 20000.1

1

10

100

1000Structure 5, Calculation 28

random channelled RBX channelled BISIC

Yiel

d (a

rb. u

nits

)

E (keV)

BISIC:BISIC: E. Albertazzi, M. Bianconi, G. Lulli, R. Nipoti, M. Cantiano, NuE. Albertazzi, M. Bianconi, G. Lulli, R. Nipoti, M. Cantiano, Nucl. Instrum. cl. Instrum. MethodsMethods B118 (1996) 128B118 (1996) 128

Ion Beam Centre


EBS with sharp resonances

Simulation of 50nm Au/200nm SiO2/Si 3.15 MeV 4He+, Bohr straggling, SigmaCalc cross-sections for O(α,α)O.

N.P. Barradas, E. Alves, C. Jeynes, M. Tosaki, Nucl. Instrum. N.P. Barradas, E. Alves, C. Jeynes, M. Tosaki, Nucl. Instrum. Methods B247 (2006) 381Methods B247 (2006) 381--389389A.F. A.F. GurbichGurbich, C. , C. JeynesJeynes, , NuclNucl. . InstrumInstrum. Methods B265 (2007) 447. Methods B265 (2007) 447--452452

3043keV resonance: 3043keV resonance: 10*Rutherford10*Rutherford

4% agreement between 4% agreement between SIMNRA, SIMNRA, DataFurnaceDataFurnace, , RUMP in region of sharp RUMP in region of sharp resonanceresonance

Significant algorithmic Significant algorithmic differences: differences: DataFurnaceDataFurnacealgorithm demonstrably algorithm demonstrably superiorsuperior

1000 1050 1100 11501000

1500

2000

2500


DEPTH NDF RBX RUMP SIMNRA

Yie

ld (a

rb. u

nits

)

E (keV)

0

4

8

12

3020 3050 3080

keV

RTR


In=60In=6000, Out=30, Out=3000

Ion Beam Centre


1.8MeV 4He ERD, SigmaCalc cross sections Simulation of CD2 150nm/CH2 150nm/CD2 150nm

16keV detector resolution, Bohr straggling

6μm mylar range foil

DataFurnace and SIMNRA agree at:

0.1% (yields), 400eV (edge positions)~800eV (edge widths)

Excellent agreement with MCERD

400 500 600 700 800 900 10000

2000

4000


DEPTH NDF RBX RUMP SIMNRA

Yiel

d (a

rb. u

nits

)

E (keV)

Theta=30Theta=3000

In=15In=1500, Out=15, Out=150 0 (angle to surface) (angle to surface)

Ion Beam Centre


Heavy Ion RBS

Simulation of 50nm Au/200nm SiO2/Si(3.5MeV 7Li+, Bohr straggling, 16keV detector resolution, pure Rutherford scattering, pileup, SRIM 2003)

GISA: SRIM91

RUMP, SIMNRA, DataFurnace agree at:

0.3% (Yield/Height)700eV (edge pos’ns)

SIMNRA, DataFurnaceagree at:

800eV (edge widths)

500 1000 2800 2900 3000 31000

1000

2000

9000


Yie

ld (a

rb. u

nits

)

E (keV)

DEPTH GISA MCERD NDF RBX RUMP SIMNRA


In=60In=6000, Out=30, Out=3000

Ion Beam Centre


Heavy Ion ERDSimulation of 50nm Au/200nm SiO2/Si (50MeV 127I10+, Bohr straggling, 200keV detector resolution, SRIM 2003, multiple scattering)

MCERD not known to be good

Analytical codes appear to have 20% error on scattered Isignal

Outstanding problem

Theta=40Theta=4000

10000 25000 30000 350000.0

5.0x105

1.0x106

1.5x106

2.0x106

4.0x106

6.0x106

8.0x106

127I scatteredfrom Au

Au recoilsSi recoilsfrom SiO2

Si recoilsfrom substrate

O recoilsfrom SiO2


Yiel

d (a

rb. u

nits

)

E (keV)

DEPTH MCERD MCERD 127I from Au NDF RBX SIMNRA

In=10In=1000, Out=30, Out=300 0 (angle to surface)(angle to surface)

Ion Beam Centre


1MeV 3He+ NRASimulation of CD2 150nm/CH2 150nm/CD2 150nm

d(3He, 4He)pd(3He, p)4He

Q=18.35MeV1980 cross-sections

6um range foil

Low energy (4He) signal hard to calculate. NDF carries calculation to lower energies

Excellent agreement for p signal

W. MW. Mööller and F. ller and F. BesenbacherBesenbacher, , NuclNucl. Instr. and Meth. . Instr. and Meth. 168 (1980) 111168 (1980) 111


In=0In=000, Out=10, Out=1000

Ion Beam Centre


1MeV 2H+ NRASimulation of a bulk Fe4N sample

14N(d,a)12CQ=13.57MeV1mb/sr

6um range foil

Inverse kinematics below 550keV

5000 5500 6000 65000

1

2

3

4


Yie

ld (a

rb. u

nits

)

E (keV)

NDF SIMNRA


In=0In=000, Out=10, Out=1000

Ion Beam Centre


Real Spectrum of a-Sia-Si, 2MeV, 3.840(8)keV/ch, 1.95(2)msr, 150.0(2)0

scattering angle, 46.0(5)uC

“… all the codes obtain excellent agreement in the important high energy region of the Si signal”

0 250 500 750 1000 12500

5000

10000

15000Real data 1: a-Si

Data DEPTH GISA NDF RUMP SIMNRA

Yiel

d (c

ount

s)

E (keV)

G. Lulli, E. Albertazzi, M. Bianconi, G.G. Bentini, R. Nipoti, RG. Lulli, E. Albertazzi, M. Bianconi, G.G. Bentini, R. Nipoti, R. Lotti, Nucl. . Lotti, Nucl. InstrumInstrum. Methods B170 (2000) 1.. Methods B170 (2000) 1.

Ion Beam Centre


Real Spectra of Certified Implant481(3).1013/cm2 Sb implant in 90nm oxide/a-Si/c-Si

1.5MeV 4He+

1500 & 1700 detectors

Si

O

Sb

Counting statistics: Counting statistics: 0.05%0.05%

Gain uncertainty: 0.3%Gain uncertainty: 0.3%

Total experimental Total experimental uncertainty (excluding uncertainty (excluding stopping): 0.8%stopping): 0.8%

SbSb fluencefluence determined using SRIM 2003 stopping: determined using SRIM 2003 stopping: 481.15(55).10481.15(55).101313/cm/cm22 (0.1%)(0.1%)

K. H. K. H. EckerEcker, U. , U. WWäätjentjen, A. Berger, L. , A. Berger, L. PerssonPersson, W. , W. PritzcowPritzcow, M. , M. RadtkeRadtke, H. , H. RiesemeierRiesemeier, , NuclNucl. . InstrumInstrum. Methods B188 (2002) 120. Methods B188 (2002) 120

Ion Beam Centre


HfO2/Si, 2.5MeV 4He+, 1650 scattering

SigmaCalc cross-sections for O (2*Rutherford at 2.5MeV)

Assuming HfOx result is:296(4) ×1015 Hf/cm2

599(5) ×1015 O/cm2

2.96(8) ×1015 Zr/cm2

Uncertainty consistent with counting statistics

1500 1550 16000

2000

4000

6000

8000

10000

12000

14000

1350 1400 1450 15000

20

40

60

80

100

0 500 1000 1500 20001

10

100

1000

10000

550 600 6502200

2400

2600

2800

3000

c)

Real data 3: hafnium oxide on silicon

Yie

ld (c

ount

s)

Channel

Hf

d)

Yie

ld (c

ount

s)

Channel

Zr

Yiel

d (c

ount

s)

Channel

HfO

Si

Zr

pile-upplural scattering,slit scattering,unknown

a) b)

data GISA NDF RUMP SIMNRA

O

Yiel

d (c

ount

s)

Channel

Ion Beam Centre


Si bulk / Re 5nm/(Co 2nm/Re 0.5 nm)15

1 MeV 4He RBS, 1600scattering, 15 keV

Average layer thicknessDataFurnace:

356(30).1013Re/cm2

207(17).1014Co/cm2

SIMNRA:368(31).1013Re/cm2

227(13).1014Co/cm2

Average layer thickness difference (normalised)

28pm for the Re layers and 94pm for the Co layers

Roughness in conformal layers equivalent to features 0.6nm high and 40nm wide

N.P. Barradas, J.C. Soares, M.F. da Silva, F. PN.P. Barradas, J.C. Soares, M.F. da Silva, F. Páászti, and E. Szilszti, and E. Sziláágyi, Nucl. Instrum. Methods B 94 (1994) 266gyi, Nucl. Instrum. Methods B 94 (1994) 266 ; ; N.P. Barradas, Nucl. Instrum. N.P. Barradas, Nucl. Instrum. Methods B190 (2002) 247Methods B190 (2002) 247

0

500

1000

1500

Yie

ld (c

ount

s)

θ=45º

Yie

ld (c

ount

s)

data NDF SIMNRA

0

2000

4000

6000

θ=78º

Yield (counts)

0

10000

20000

30000θ=80º

0

1000

2000

3000

4000

θ=82º

Yield (counts)

600 700 800 9000

1000

2000

3000

4000θ=83º

E (keV)

Yie

ld (c

ount

s)

600 700 800 9000

1000

2000

3000

4000

Real data 5: Co/Re multilayer

θ=84º

Yield (counts)

E (keV)

Glancing exit geometry

Ion Beam Centre


Conclusions (I)

• All codes perform to design• New generation codes (DataFurnace & SIMNRA)

– Simulation results usually almost indistinguishable – Excellent results for RBS, HI-RBS, ERD (also RUMP)– Excellent results for EBS– Excellent results for NRA (including inverse kinematics)– Fair results for HI-ERD (also RBX)– Roughness and double scattering approximated– Accurate pileup (good in RUMP)

• MCERD comparison– Need MC code for HI-ERD!– MC code is completely independent algorithmically– Equivalent results from MC code validates analytical codes

• Summary– All codes give reasonable results– For HI-ERD you need MCERD– For channelling you need RBX (or a Monte Carlo code)– Otherwise, for best results you need DataFurnace or SIMNRA

Ion Beam Centre


Conclusions (II)

• Code validation: 0.1% agreement at best• SIMNRA and DataFurnace are usually indistinguishable• Independent implementation of same algorithms• Independent algorithms (MCERD) also agree

• Incidental demonstration that SRIM03 stopping powers are (accidentally) correct (at 0.6%) for 1.5MeV 4He on Si (best stopping powers are currently known at only 2%)

• Thanks to IAEA!

Nuclear Instruments and Methods B262 (2007) 281-303summary at: Nuclear Instruments and Methods B266 (2008) 1338-1342

http://www.mfa.kfki.hu/sigmabase/ibasoft/

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2015-2 Joint ICTP/IAEA Workshop on Advanced Simulation and ...indico.ictp.it/event/a08139/session/5/contribution/4/material/0/0.pdf · 2015-2 Joint ICTP/IAEA Workshop on Advanced