The IAEA Intercomparison of IBA codes Joint ICTP/IAEA Workshop on Advanced Simul

The IAEA Intercomparison of IBA codes Joint ICTP/IAEA Workshop on Advanced Simul www.phwiki.com

The IAEA Intercomparison of IBA codes Joint ICTP/IAEA Workshop on Advanced Simul

Devine, Dave, Freelance Features Writer has reference to this Academic Journal, PHwiki organized this Journal The IAEA Intercomparison of IBA codes Joint ICTP/IAEA Workshop on Advanced Simulation in addition to Modelling as long as Ion Beam Analysis 23 – 27 February 2009, Miramare – Trieste, Italy Chris Jeynes University of Surrey Ion Beam Centre Guild as long as d, Engl in addition to Monday February 23rd 2009 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 in addition to Methods B262 (2007) 281-303 summary at: Nuclear Instruments in addition to Methods B266 (2008) 1338-1342 This talk was presented at the IBA conference in Hyderabad, September 2007 http://www.mfa.kfki.hu/sigmabase/ibasoft/ Context Status of software as long as Ion Beam Analysis in Materials Development, NAPC/PS/2002/F1.TM – 25886, (IAEA, Vienna 2003) E. Rauhala, N.P. Barradas, S. Fazini, M. Mayer, E. Szilágyi, M. Thompson, Status of ion beam data analysis in addition to simulation software, Nucl. Instr. Meth. B244 (2006) 436 Barradas & Rauhala chapter on IBA Software in new IBA H in addition to book (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 in addition to I. Vickridge, Status of the problem of nuclear cross section data as long as IBA, Nucl. Instrum. Methods Phys. Res., Sect. B, 266(2008)1198-1202 PIXE & PIGE not considered here

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Need as long as Intercomparison Ion Beam Analysis is an accurate in addition to traceable technique IBA is not trivial to calculate: The yield Ye at detected energy E3 as long as 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 as long as comparison IAEA persuaded of need as long as support (cf IAEA support of IBANDL, SigmaCalc) 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) Overview of Intercomparison Comparative simulations Baseline RBS (sanity check) Screening Pileup Double scattering Channelling EBS with sharp resonances O(a,a)O: (3.04 MeV 4He) ERD (1.5 MeV He) HI-RBS (3.5 MeV Li) HI-ERD (50 MeV I) NRA (1 MeV 3He) NRA (1 MeV D) Detailed analysis of real spectra (RBS) a-Si spectrum (sanity check) IRMM certified Sb implant in Si HfO/Si sample Co-Re multilayer sample (roughness)

Baseline Calculation Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single pure Ruther as long as d scattering, no pileup, SRIM 2003) All codes: 0.3% agreement: yield & height of various features SIMNRA, DataFurnace & RUMP: 0.1% yield & height agreement Surface & interface positions agree at 100eV SIMNRA, DataFurnace: Edge widths agree at 500eV Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single Ruther as long as d scattering with screening, no pileup, SRIM 2003) Same as previous, but with L’Ecuyer in addition to Andersen screening Gold signal SIMNRA & DataFurnace indistinguishable, RUMP very close Simulation of 50nm Au/200nm SiO2/Si (1.5MeV 4He+, Bohr straggling, 16keV detector resolution, single pure Ruther as long as d scattering, pileup no PUR, SRIM 2003) Same as previous but with pileup in addition to no pileup rejection SIMNRA & DataFurnace almost indistinguishable: difference due to slight variation in pileup treatment RUMP very close

Simulation of 50nm Au/200nm SiO2/Si (1MeV 4He+, Bohr straggling, 16keV detector resolution, screened Ruther as long as d scattering, pileup, SRIM 2003, multiple & double scattering) Same as previous, but with double scattering in addition to pileup SIMNRA & DataFurnace almost indistinguishable 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 BISIC: E. Albertazzi, M. Bianconi, G. Lulli, R. Nipoti, M. Cantiano, Nucl. Instrum. Methods B118 (1996) 128 EBS with sharp resonances Simulation of 50nm Au/200nm SiO2/Si 3.15 MeV 4He+, Bohr straggling, SigmaCalc cross-sections as long as O(a,a)O. N.P. Barradas, E. Alves, C. Jeynes, M. Tosaki, Nucl. Instrum. Methods B247 (2006) 381-389 A.F. Gurbich, C. Jeynes, Nucl. Instrum. Methods B265 (2007) 447-452 3043keV resonance: 10Ruther as long as d 4% agreement between SIMNRA, DataFurnace, RUMP in region of sharp resonance Significant algorithmic differences: DataFurnace algorithm demonstrably superior

1.8MeV 4He ERD, SigmaCalc cross sections Simulation of CD2 150nm/CH2 150nm/CD2 150nm 16keV detector resolution, Bohr straggling 6mm mylar range foil DataFurnace in addition to SIMNRA agree at: 0.1% (yields), 400eV (edge positions) ~800eV (edge widths) Excellent agreement with MCERD Heavy Ion RBS Simulation of 50nm Au/200nm SiO2/Si (3.5MeV 7Li+, Bohr straggling, 16keV detector resolution, pure Ruther as long as d scattering, pileup, SRIM 2003) GISA: SRIM91 RUMP, SIMNRA, DataFurnace agree at: 0.3% (Yield/Height) 700eV (edge pos’ns) SIMNRA, DataFurnace agree at: 800eV (edge widths) Heavy Ion ERD Simulation 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 I signal Outst in addition to ing problem

1MeV 3He+ NRA Simulation of CD2 150nm/CH2 150nm/CD2 150nm d(3He, 4He)p d(3He, p)4He Q=18.35MeV 1980 cross-sections 6um range foil Low energy (4He) signal hard to calculate. NDF carries calculation to lower energies Excellent agreement as long as p signal W. Möller in addition to F. Besenbacher, Nucl. Instr. in addition to Meth. 168 (1980) 111 1MeV 2H+ NRA Simulation of a bulk Fe4N sample 14N(d,a)12C Q=13.57MeV 1mb/sr 6um range foil Inverse kinematics below 550keV Real Spectrum of a-Si a-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” G. Lulli, E. Albertazzi, M. Bianconi, G.G. Bentini, R. Nipoti, R. Lotti, Nucl. Instrum. Methods B170 (2000) 1.

Real Spectra of Certified Implant 481(3).1013/cm2 Sb implant in 90nm oxide/a-Si/c-Si Counting statistics: 0.05% Gain uncertainty: 0.3% Total experimental uncertainty (excluding stopping): 0.8% Sb fluence determined using SRIM 2003 stopping: 481.15(55).1013/cm2 (0.1%) Certified Sb implanted sample: K. H. Ecker, U. Wätjen, A. Berger, L. Persson, W. Pritzcow, M. Radtke, H. Riesemeier, NIM B188 (2002) 120 HfO2/Si, 2.5MeV 4He+, 1650 scattering SigmaCalc cross-sections as long as O (2Ruther as long as d 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 Si bulk / Re 5nm/(Co 2nm/Re 0.5 nm)15 1 MeV 4He RBS, 1600scattering, 15 keV Average layer thickness DataFurnace: 356(30).1013Re/cm2 207(17).1014Co/cm2 SIMNRA: 368(31).1013Re/cm2 227(13).1014Co/cm2 Average layer thickness difference (normalised) 28pm as long as the Re layers in addition to 94pm as long as the Co layers Roughness in con as long as mal layers equivalent to features 0.6nm high in addition to 40nm wide N.P. Barradas, J.C. Soares, M.F. da Silva, F. Pászti, in addition to E. Szilágyi, Nucl. Instrum. Methods B 94 (1994) 266 ; N.P. Barradas, Nucl. Instrum. Methods B190 (2002) 247

Conclusions (I) All codes per as long as m to design New generation codes (DataFurnace & SIMNRA) Simulation results usually almost indistinguishable Excellent results as long as RBS, HI-RBS, ERD (also RUMP) Excellent results as long as EBS Excellent results as long as NRA (including inverse kinematics) Fair results as long as HI-ERD (also RBX) Roughness in addition to double scattering approximated Accurate pileup (good in RUMP) MCERD comparison Need MC code as long as 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, as long as best results you need DataFurnace or SIMNRA Conclusions (II) Code validation: 0.1% agreement at best SIMNRA in addition to 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%) as long as 1.5MeV 4He on Si (best stopping powers are currently known at only 2%) Thanks to IAEA! Nuclear Instruments in addition to Methods B262 (2007) 281-303 summary at: Nuclear Instruments in addition to Methods B266 (2008) 1338-1342 http://www.mfa.kfki.hu/sigmabase/ibasoft/

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