Modelling of radiation damage in tungsten including He production
|
|
|
- Allen Cross
- 5 years ago
- Views:
Transcription
1 Modelling of radiation damage in tungsten including He production C.S. Becquart 1, C. Domain 2 A. De Backer 1 M.F. Barthe 3 M. Hou 4, C. Ortiz 5 1 Unité Matériaux Et Techniques, UMET, UMR 8207, Villeneuve d Ascq, France 2 EDF R&D, MMC Centre des Renardières, Moret sur Loing, France 3 CEMHTI, UPR 3079, Orléans, France 4 Physique des Solides Irradiés et des Nanostructures CP234, Université Libre de Bruxelles, Bd du Triomphe, B-1050 Brussels, Belgium 5 Laboratorio Nacional de Fusión por Confinamiento Magnético, CIEMAT, E Madrid, Spain EUROPEAN FUSION TECHNOLOGY PROGRAMME: CEA Contrat V PROGRAMME INTERDISCIPLINAIRE ENERGIE DU CNRS PFMC-13, Rosenheim, may 2011 C. S. Becquart 1
2 Object Kinetic Monte Carlo: LAKIMOCA Microstructure = objects defined by: type centre-of-mass position reaction radius possible reactions PBC or surface 200nm Recombination Emission + Traps Interstitial loop Emission dislocation Vacancy cluster Interstitial cluster Annihilation + Mixed He vacancy cluster He cluster Migration PFMC-13, Rosenheim, may 2011 C. S. Becquart 2
3 Object Kinetic Monte Carlo: LAKIMOCA Microstructure = objects defined by: type centre-of-mass position reaction radius possible reactions PBC or surface Recombination Emission + Traps Interstitial loop Emission dislocation Vacancy cluster Interstitial cluster Annihilation + 200nm He cluster Mixed He vacancy cluster Migration Properties of He (and H), interactions with vacancy and vacancy clusters, with SIAs and impurities (binding and migration energies): ab initio calculations. ===> Use He desorption experiments to check. PFMC-13, Rosenheim, may 2011 C. S. Becquart 3
4 Object Kinetic Monte Carlo: LAKIMOCA Microstructure = objects defined by: type centre-of-mass position reaction radius possible reactions PBC or surface 200nm Recombination Emission + Traps Interstitial loop Emission dislocation Vacancy cluster Interstitial cluster Annihilation + Mixed He vacancy cluster He cluster Migration He, H atoms Frenkel pairs + Neutrons, ions cascade PFMC-13, Rosenheim, may 2011 C. S. Becquart 4
5 Object Kinetic Monte Carlo: LAKIMOCA Microstructure = objects defined by: type centre-of-mass position reaction radius possible reactions PBC or surface Recombination Emission + Traps Interstitial loop Emission dislocation Vacancy cluster Interstitial cluster Annihilation + He, H atoms Frenkel pairs + Neutrons, ions 200nm Mixed He vacancy cluster He cluster cascade Migration Properties External events: of He He (and implantation, H), interactions damage with vacancy and vacancy clusters, with SIAs and impurities (binding and migration energies): ab initio calculations. ==> BCA code Marlowe adjusted on exp. results ===> Use He desorption experiments to check. PFMC-13, Rosenheim, may 2011 C. S. Becquart 5
6 DFT ab initio method PAW VASP (Vienna Ab initio Simulation Package) Exchange and correlation: GGA (PW91) All atomic positions relaxed Constant volume calculations Supercells with PBC. Cut off W: 350 ev. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, (1994) G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996) G. Kresse and J. Furthmüller, Phys. Rev. B 55, (1996) Formation, binding and migration energies 54 atoms + 5x5x5 kpoints, 128 atoms + 3x3x3 kpoints, 250 atoms + 3x3x3 kpoints Ab initio BO MD: NVT ensemble, time step 1 fs, cutoff 350 ev and 1 kpt PFMC-13, Rosenheim, may 2011 C. S. Becquart 6
7 He desorption experiments He implantation at 5K Below threshold R R R R 1 o o ev, 2.3 ppm 250 ev, 39 ppm 400 ev, 13 ppm 400 ev, 17 ppm 400 ev, 350 ppm 1.69 kev, 4.7 ppm 3 kev, 0.28 ppm 3 kev, 3 ppm 3 kev, 12 ppm Above threshold T (K) A.S. Soltan, R. Vassen and P. Jung, J. Appl. Phys. 70(2) (1991) 793 PFMC-13, Rosenheim, may 2011 C. S. Becquart 7
8 He Ab initio Exp. (ev) Empirical potentials (ev) Octahedral [HENR04] 5.47 [WILS72] Tetrahedral [WILS72] Substitutional 4.70 Migration mig energy E He ( 3 He [AMA84]) ( 4 He [WAG79]) 0.29 [HENR04] 0.24 [WILS72] E mig (He) very low: discrepancy with exp. results. Consistent with tendency to form clusters [BEC06], agreement with Soltan [SOLT91] J. Amano and D. Seidman, J. Appl. Phys. 56 (1984) 983 A. Wagner and D.N.Seidman, Phys. Rev. Lett. 42 (1979) 515 C.S. Becquart & C. Domain, Phys. Rev. Lett. 97 (2006) A.S. Soltan, R. Vassen and P. Jung, J. Appl. Phys. 70(2) (1991) 793 PFMC-13, Rosenheim, may 2011 C. S. Becquart 8
9 He clusters Binding energy (ev) Ab initio capillary approx n (total number of He in the resulting cluster) E = for for for. ( n ( n 1) + 1) = E ( n 1) + E ( 1) E ( n) b for 3 ( E ( 2) E ( 1) )( n) 2 3 ( n 1) 2 3 / E b [ ( )] for ( 1) PFMC-13, Rosenheim, may 2011 C. S. Becquart 9
10 He clusters Small clusters are mobile Ab initio MD at 1000 K, center of mass (CM) trajectories 44 ps 82 ps 5He 10He PFMC-13, Rosenheim, may 2011 C. S. Becquart 10
11 2He 150 K : 103 ps 300 K : 105 ps 300 K 1000 K : 103 ps 600 K : 107 ps PFMC-13, Rosenheim, may 2011 C. S. Becquart 11
12 8 MSD ( 2 ) K 150 K 2He He MSD ( 2 ) K 300 K 2He He t (ps) 10 3He t (ps) 10 Center of Mass MSD MSD ( 2 ) t (ps) 600 K 2He He 3He 0 5 t (ps) 10 Emig He ~ 0.04 ev Emig 2He (1D) ~ ev Emig 3He ~ 0.07 ev PFMC-13, Rosenheim, may 2011 C. S. Becquart 12
13 External events: MARLOWE parameterized on exp. results Number of pairs W -> W Poly 29/9/08 PAPA1:/home/mhou/W PSIPC6:mhou-FP7-He-Frenkel_pairs_and_ranges-WW-WNEW Seidman 1.18 a Separation distance (lu) 5 KeV 10 KeV 20 KeV 30 KeV 40 KeV 50 KeV 60 KeV 70 KeV D. Pramanik and D. N. Seidman, Jour. Appl. Phys. 54 (1983) 6352; D. N. Seidman, R. S. Averback, and R. Benedek, Phys. Stat. Solidi (b) 144 (1987) 85. M. Hou, C. J. Ortiz, C.S. Becquart, C. Domain, U. Sarkar, A. Debacker, J. Nucl. Mater. 403 (2010) 89. PFMC-13, Rosenheim, may 2011 C. S. Becquart 13
14 Check parameterization: OKMC simulations of He desorption Two steps: -implantation in l.u. box Exp. rate = s -1 m -2 ==> 16 He per s PBC in two directions: thin foil nm thick. Surface perpendicular to 001 direction -isochronal annealing T increase of 2K every 60 s Monitor the total number of defects (not objects) in the box C.S. Becquart, C. Domain, U. Sarkar, A. DeBacker, M. Hou, accepted in J. Nucl. Mater. 403 (2010) 75. PFMC-13, Rosenheim, may 2011 C. S. Becquart 14
15 OKMC simulations of He desorption implanted «under threshold» Normalized number of He Random He Experimental data Marlowe polycrystal Temperature (K) Normalized number of He Exp: 400 ev He, 13 ppm He and 350 ppm He Random He Marlowe polycrystal Experimental data Temperature (K) - Relevance of He distribution PFMC-13, Rosenheim, may 2011 C. S. Becquart 15
16 Mean spatial distribution of He at the end of implantation Number of He Marlowe polycrystal Random He Number of He Marlowe polycrystal Random He Distance from the surface in lattice units Number of He in the cluster Exp: 350 ppm 400 ev He PFMC-13, Rosenheim, may 2011 C. S. Becquart 16
17 Normalized number of He Marlowe poly, previous Marlowe poly, new Experimental data Temperature (K) Migration of small He clusters Role of impurities Exp: 350 ppm 400 ev He PFMC-13, Rosenheim, may 2011 C. S. Becquart 17
18 Role of impurities (ab initio) E binding (ev H He C Mo Re Fe Ni 2He 3He He v SIA Most impurities trap He and small He clusters ===> potential bubble nucleation centers 128 atoms 3x3x3 kpoints PFMC-13, Rosenheim, may 2011 C. S. Becquart 18
19 Role of impurities (ab initio) E binding (ev H He C Mo Re Fe Ni 2He 3He He v SIA Most impurities trap He and small He clusters ===> potential bubble nucleation centers 128 atoms 3x3x3 kpoints PFMC-13, Rosenheim, may 2011 C. S. Becquart 19
20 Vacancy and voids VASP: divacancy unstable; not predicted by empirical potentials; agreement (now) between DFT calculations Exp: vacancy loops [BUSW70; HAUS72; RAU70] (TEM) and voids (FIM) [SEID78] formed under heavy particle irradiation. -2v stabilised by C and O [VASP] or H [Kato, ICFRM-15] -Cascade condition: all vacancies in narrow volume J.T. Buswell, Phil. Mag. 22 (1970) 391 and 787; F. Häussermann, Phil. Mag. 25 (1972) 561 and 583 ; R.C. Rau, Phil. Mag. 18 (1970) D. N. Seidman, Surf.Science 70 (1978) 532. BUT PFMC-13, Rosenheim, may 2011 C. S. Becquart 20 Binding energy (ev) Ab initio capillary approx m (total number of vacancies in the resulting cluster)
21 He. 2v + He 2He. 2v Binding energy (ev) He.6v + He 9He. 6v Stability of nhe.mv clusters He + He 16He Nbr of He nhe.mv clusters are very stable S1 S S5 Not mobile 6 S7 Nbr of v Binding energy (ev) Binding energy (ev) He + v 5He. v Nbr of He He.6v + 19He He.3v9 + He v. 6 v19 He. 4v S5 7 S Nbr of v PFMC-13, Rosenheim, may 2011 C. S. Becquart 21
22 SIA and SIA clusters SIA very mobile: ev ; 1D motion with Erot = 0.38 ev [DERL07] Binding energy (ev) Ab initio capillary approx Number of SIAs in resulting cluster SIA clusters very stable and also very mobile [DUDA08] P.M. Derlet, D. Nguyen-Manh and S.L. Dudarev, Phys. Rev. B 76 (2007) S. L. Dudarev, C.R. Physique 9 (2008) 409. PFMC-13, Rosenheim, may 2011 C. S. Becquart 22
23 1 M-Polycrystal Normalized number of defects and He M-Amorphous Experiment better reproduced when W is considered as a polycrystal 12 ppm 3 kev He 0.6 Experimental data Temperature (K) - Relevance of the choice of matrix structure on He and primary damage distribution and on longer term evolution. PFMC-13, Rosenheim, may 2011 C. S. Becquart 23
24 Influence of He atoms in the void formation of 800 kev 3 He implanted in tungsten Exp. results of P.E. Lhuilier PhD thesis CEMHTI Orléans: the higher the fluence, the smaller the voids in the track region 1/ Implantationstage done at 300 K with experimental flux and fluences (10 14, 10 15, and ions per cm 2 ). 2/ Isochronal annealing stage : T = 10 K every 3600 s up to 900 K.. PFMC-13, Rosenheim, may 2011 C. S. Becquart 24
25 a 800 kev 3 He atom produces on average 33 FP (Marlowe) Track region Box size: a 0 = nm; track region: 3.75 % of the He atoms and 25.4 % of the point defects: 221 FP per He atom PFMC-13, Rosenheim, may 2011 C. S. Becquart 25
26 RT implantation ==> SIA and nhe clusters are mobile: annihilation, desorption... surface Fluence increases surface Defect population after implantation stage: v, mv, nhe.psia, He.v, nhe.v PFMC-13, Rosenheim, may 2011 C. S. Becquart 26
27 RT implantation ==> SIA and nhe clusters are mobile: annihilation, desorption... surface Fluence increases surface non mobile Defect population after implantation stage: v, mv, nhe.psia, He.v, nhe.v PFMC-13, Rosenheim, may 2011 C. S. Becquart 27
28 End of implantation sequence (PAS) Good agreement with exp. data PFMC-13, Rosenheim, may 2011 C. S. Becquart 28
29 During the isochronal annealing, v start moving, small mv clusters emit ion/cm -2 concentration cm -3 SIA He v v clusters (mv, nhe.mv) PFMC-13, Rosenheim, may 2011 C. S. Becquart 29
30 During the isochronal annealing, v start moving, small mv clusters emit Clustering phase ion/cm -2 concentration cm -3 SIA He v v clusters (mv, nhe.mv) PFMC-13, Rosenheim, may 2011 C. S. Becquart 30
31 Clustering T range depends on fluence. Amount of desorption, annihilation and clustering also At 900K PFMC-13, Rosenheim, may 2011 C. S. Becquart 31
32 Vacancy cluster distribution at 900 K Nbr of clusters ion/cm Nbr of v in cluster The higher the fluence, the smaller the v clusters as observed experimentally PFMC-13, Rosenheim, may 2011 C. S. Becquart 32
33 Cluster distribution at the end of the implantation PFMC-13, Rosenheim, may 2011 C. S. Becquart 33
34 Cluster distribution at the end of the implantation Free vacancies PFMC-13, Rosenheim, may 2011 C. S. Becquart 34
35 Cluster distribution at the end of the implantation Germs nhe.psia Free vacancies PFMC-13, Rosenheim, may 2011 C. S. Becquart 35
36 At high fluence, it is easier to form clusters because the vacancies have less distance to cover. Furthermore, there are more germs and less desorption. Free vacancies / «germs» At the end of implantation sequence Fluence (ions cm -2 ) «germs» = non mobile clusters = nv.mhe + nsia.mhe Without He, not the same trends anymore PFMC-13, Rosenheim, may 2011 C. S. Becquart 36
37 Conclusions ==> Ab initio calculations: - He is very mobile - small He clusters are mobile, 2He clusters perform 1D motion at low T. - He and He clusters bind to almost everything - di-vacancy is unstable - vacancies stabilise He clusters ==> OKMC model parameterized on ab initio data and exp.: - relevance of implantation model - need more information on mobility of He clusters; trap mutation OKMC model can help interpret experimental results and vice versa PFMC-13, Rosenheim, may 2011 C. S. Becquart 37
J. Boisse 1,2, A. De Backer 1,3, C. Domain 4,5, C.S. Becquart 1,4
MODELLING SELF TRAPPING AND TRAP MUTATION IN TUNGSTEN USING DFT AND MOLECULAR DYNAMICS WITH AN EMPIRICAL POTENTIAL BASED ON DFT J. Boisse 1,2, A. De Backer 1,3, C. Domain 4,5, C.S. Becquart 1,4 1 Unité
Time accelerated Atomic Kinetic Monte Carlo for radiation damage modelling
PERFORM 60 FP7 Project Time accelerated Atomic Kinetic Monte Carlo for radiation damage modelling C. Domain, C.S. Becquart, R. Ngayam-Happy EDF R&D Dpt Matériaux & Mécanique des Composants Les Renardieres,
Multiscale modelling of D trapping in W
CMS Multiscale modelling of D trapping in W Kalle Heinola, Tommy Ahlgren and Kai Nordlund Department of Physics and Helsinki Institute of Physics University of Helsinki, Finland Contents Background Plasma-wall
SCIENCE CHINA Physics, Mechanics & Astronomy
SCIENCE CHINA Physics, Mechanics & Astronomy Article April 2012 Vol.55 No.4: 614 618 doi: 10.1007/s11433-012-4679-8 Stability and diffusion properties of self-interstitial atoms in tungsten: a first-principles
L. Gámez a, B. Gámez a, M.J. Caturla b '*, D. Terentyev c, J.M. Perlado 3 ABSTRACT
Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe L. Gámez a, B. Gámez a, M.J. Caturla b
Simulation of cascades in tungsten-helium N. Juslin a ; V. Jansson a ; K. Nordlund a a
This article was downloaded by: [Nordlund, K.] On: 15 July 2010 Access details: Access Details: [subscription number 924307958] Publisher Taylor & Francis Informa Ltd Registered in England and Wales Registered
Bridging model and real systems with laboratory experiments: dynamic retention of deuterium in tungsten
dynamic retention of deuterium in tungsten PIIM laboratory Aix-Marseille Université - CNRS Marseille, France Régis Bisson summary of common laboratory experiments same parameters, similar retention but
Trapping of He Clusters by Inert Gas Impurities in Tungsten: First-Principles Predictions and Experimental Validation
CCFE-PR(14)07 Duc Nguyen-Manh, S.L. Dudarev Trapping of He Clusters by Inert Gas Impurities in Tungsten: First-Principles Predictions and Experimental Validation Enquiries about copyright and reproduction
Molecular Dynamics Simulations of Fusion Materials: Challenges and Opportunities (Recent Developments)
Molecular Dynamics Simulations of Fusion Materials: Challenges and Opportunities (Recent Developments) Fei Gao gaofeium@umich.edu Limitations of MD Time scales Length scales (PBC help a lot) Accuracy of
Comparisons of DFT-MD, TB- MD and classical MD calculations of radiation damage and plasmawallinteractions
CMS Comparisons of DFT-MD, TB- MD and classical MD calculations of radiation damage and plasmawallinteractions Kai Nordlund Department of Physics and Helsinki Institute of Physics University of Helsinki,
Influence of the specificities of ion irradiation on the nanostructural evolution in Fe alloys: an object kinetic Monte Carlo study
Influence of the specificities of ion irradiation on the nanostructural evolution in Fe alloys: an object kinetic Monte Carlo study Monica Chiapetto 1,2, Lorenzo Malerba 1, Nicolas Castin 1, Cornelia Heintze
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration tapped in tungsten vacancy
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration tapped in tungsten vacancy Kyushu University Kazuhito Ohsawa Technical Meeting of the International
Radiation damage I. Steve Fitzgerald.
Radiation damage I Steve Fitzgerald http://defects.materials.ox.ac.uk/ Firstly an apology Radiation damage is a vast area of research I cannot hope to cover much in any detail I will try and introduce
Molecular dynamics simulations of the clustering and dislocation loop punching behaviors of noble gas atoms in tungsten
Molecular dynamics simulations of the clustering and dislocation loop punching behaviors of noble gas atoms in tungsten J.Z.Fang, F.Zhou, H.Q.Deng, X.L.Gan, S.F.Xiao, W.Y.Hu Hunan University Contents I,
Interaction of ion beams with matter
Interaction of ion beams with matter Introduction Nuclear and electronic energy loss Radiation damage process Displacements by nuclear stopping Defects by electronic energy loss Defect-free irradiation
Fundamental science and synergy of multi-species surface interactions in high-plasma--flux environments
Fundamental science and synergy of multi-species surface interactions in high-plasma--flux environments Our thanks to John Hogan Managed by UT-Battelle for the Department of Energy ReNew PMI, UCLA, March
ENERGY LANDSCAPE OF POINT DEFECTS IN BCC METALS
ENERGY LANDSCAPE OF POINT DEFECTS IN BCC METALS M.-C. Marinica, R. Alexander, L. Ventelon, L. Proville, F. Willaime CEA, DEN, Service de Recherches de Métallurgie Physique Saclay, France Elementary defects
Supporting Information Tuning Local Electronic Structure of Single Layer MoS2 through Defect Engineering
Supporting Information Tuning Local Electronic Structure of Single Layer MoS2 through Defect Engineering Yan Chen, 1,2,,$, * Shengxi Huang, 3,6, Xiang Ji, 2 Kiran Adepalli, 2 Kedi Yin, 8 Xi Ling, 3,9 Xinwei
Comparison of deuterium retention for ion-irradiated and neutronirradiated
13th International Workshop on Plasma-Facing Materials and Components for Fusion Applications / 1st International Conference on Fusion Energy Materials Science Comparison of deuterium retention for ion-irradiated
Joint ICTP-IAEA Workshop on Physics of Radiation Effect and its Simulation for Non-Metallic Condensed Matter.
2359-3 Joint ICTP-IAEA Workshop on Physics of Radiation Effect and its Simulation for Non-Metallic Condensed Matter 13-24 August 2012 Electrically active defects in semiconductors induced by radiation
Experience with Moving from Dpa to Changes in Materials Properties
Experience with Moving from Dpa to Changes in Materials Properties Meimei Li, Argonne National Laboratory N. V. Mokhov, Fermilab 46 th ICFA Advanced Beam Dynamics Workshop Sept. 27 Oct. 1, 2010 Morschach,
arxiv: v1 [cond-mat.mtrl-sci] 17 Jun 2013
![arxiv: v1 [cond-mat.mtrl-sci] 17 Jun 2013](/thumbs/88/115381795.jpg "arxiv: v1 [cond-mat.mtrl-sci] 17 Jun 2013")
High energy collision cascades in tungsten: dislocation loops structure and clustering scaling laws arxiv:1306.3824v1 [cond-mat.mtrl-sci] 17 Jun 2013 A.E. Sand, 1 S.L. Dudarev, 2 and K. Nordlund 1 1 EURATOM-Tekes,
First-Passage Kinetic Monte Carlo Algorithm for Complex Reaction-Diffusion Systems
First-Passage Kinetic Monte Carlo Algorithm for Complex Reaction-Diffusion Systems Aleksandar Donev 1 Lawrence Postdoctoral Fellow Lawrence Livermore National Laboratory In collaboration with: Vasily V.
Combined molecular dynamics and kinetic Monte Carlo modelling to simulate D deposition and Be sputtering at realistic fluxes.
Combined molecular dynamics and kinetic Monte Carlo modelling to simulate D deposition and Be sputtering at realistic fluxes. Elnaz Safi, Ane Lasa, Carolina Björkas, Andrea Sand, and Kai Nordlund Department
Modelling of the diffusion of self-interstitial atom clusters in Fe-Cr alloys
Modelling of the diffusion of self-interstitial atom clusters in Fe-Cr alloys Dmitry Terentyev, Lorenzo Malerba, Alexander V Barashev To cite this version: Dmitry Terentyev, Lorenzo Malerba, Alexander
Chapter 4. Surface defects created by kev Xe ion irradiation on Ge
81 Chapter 4 Surface defects created by kev Xe ion irradiation on Ge 4.1. Introduction As high energy ions penetrate into a solid, those ions can deposit kinetic energy in two processes: electronic excitation
Multiscale modelling of H and He in W or: 18 years of atomistic simulations of W
Multiscale modelling of H and He in W or: 18 years of atomistic simulations of W K. Nordlund, J. Polvi, K. O. E. Henriksson, K. Heinola, T. Ahlgren, A. E. Sand, A. Lasa, C. Björkas, E. Safi, F. Djurabekova
Non-empirical prediction of impurity segregation in α-fe from first principles. Abstract
APS/123-QED Non-empirical prediction of impurity segregation in α-fe from first principles T. Tsuru, 1, C. Suzuki, 1 Y. Kaji, 1 and T. Tsukada 1 1 Nuclear Science and Engineering Directorate, Japan Atomic
High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws
August 013 EPL, 3 (013) 46003 doi:.109/09-07/3/46003 www.epljournal.org High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws A. E. Sand 1,S.L.Dudarev and
Radiation Damage Modeling of Fused Silica in Fusion Systems
1 Radiation Damage Modeling of Fused Silica in Fusion Systems F. Mota 1), M.J. Caturla 2), J.M. Perlado 1), A. Ibarra 3), M. León 3), J.Mollá 3) 1) Instituto de Fusion Nuclear (DENIM) / ETSII / Universidad
The annealing of interstitial carbon atoms in high resistivity n-type silicon after proton irradiation
ROSE/TN/2002-01 The annealing of interstitial carbon atoms in high resistivity n-type silicon after proton irradiation M. Kuhnke a,, E. Fretwurst b, G. Lindstroem b a Department of Electronic and Computer
Electrically active defects in semiconductors induced by radiation
Electrically active defects in semiconductors induced by radiation Ivana Capan Rudjer Boskovic Institute, Croatia http://www.irb.hr/users/capan Outline Radiation damage Capacitance transient techniques
Theory and experiment of nanostructure self-organization in irradiated materials
Journal of Computer-Aided Materials Design, 8: 1 38, 2002. KLUWER/ESCOM 2002 Kluwer Academic Publishers. Printed in the Netherlands. Theory and experiment of nanostructure self-organization in irradiated
Correlation Between Magnetism and Structure in Fe alloys: the case of Fe-Cr and Fe-Pt
Correlation Between Magnetism and Structure in Fe alloys: the case of Fe-Cr and Fe-Pt Cyrille Barreteau (SPCSI) Chu Chun Fun (SRMP) Romain Soulairol (SRMP) Daniel Spanjaard (LPS) FePt Cr-SDW Service de
Numerical Simulations of Tungsten under Helium Irradiation. Thibault Faney
Numerical Simulations of Tungsten under Helium Irradiation by Thibault Faney A dissertation submitted in partial satisfaction of the requirements for the degree of Doctor of Philosophy in Engineering -
Modelling of monovacancy diffusion in W over wide temperature range. Abstract
JOURNAL OF APPLIED PHYSICS 11, 12304 (2014) Modelling of monovacancy diffusion in W over wide temperature range L. Bukonte and T. Ahlgren, K. Heinola Department of Physics, University of Helsinki, P.O.
Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Diffusion of B and Si
UCRL-JC-132824 PREPRINT Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Diffusion of B and Si S. Theiss M.J. Cartula T. Diaz de la Rubia M.C. Johnson P.B. Griffin
Atomistic Front-End Process Modeling
Atomistic Front-End Process Modeling A Powerful Tool for Deep-Submicron Device Fabrication SISPAD 2001, Athens Martin Jaraiz University of Valladolid, Spain Thanks to: P. Castrillo (U. Valladolid) R. Pinacho
Multiple hydrogen trapping by vacancies: Its impact on defect dynamics and hydrogen retention in tungsten
2014 Joint ICTP-IAEA Conference on Models and Data for Plasma-Material Interaction in Fusion Devices, 3 7 November 2014, International Centre for Theoretical Physics (ICTP), Trieste, Italy. Multiple hydrogen
arxiv: v1 [cond-mat.mtrl-sci] 17 Dec 2018
![arxiv: v1 [cond-mat.mtrl-sci] 17 Dec 2018](/thumbs/92/108825585.jpg "arxiv: v1 [cond-mat.mtrl-sci] 17 Dec 2018")
arxiv:1812.06874v1 [cond-mat.mtrl-sci] 17 Dec 2018 Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten Daniel R. Mason 1, Duc Nguyen-Manh 1,2, Mihai-Cosmin Marinica
Chromium Cluster on Defected Graphene
Chromium Cluster on Defected Graphene Yuhang Liu June 29, 2017 Abstract In this work, diffusion process of Cr atoms on two types of defected graphene and structure and magnetic properties of Cr cluster
Introduction. Neutron Effects NSEU. Neutron Testing Basics User Requirements Conclusions
Introduction Neutron Effects Displacement Damage NSEU Total Ionizing Dose Neutron Testing Basics User Requirements Conclusions 1 Neutron Effects: Displacement Damage Neutrons lose their energy in semiconducting
Positron Annihilation Spectroscopy - A non-destructive method for material testing -
Maik Butterling Institute of Radiation Physics http://www.hzdr.de Positron Annihilation Spectroscopy - A non-destructive method for material testing - Maik Butterling Positron Annihilation Spectroscopy
S1. X-ray photoelectron spectroscopy (XPS) survey spectrum of
Site-selective local fluorination of graphene induced by focused ion beam irradiation Hu Li 1, Lakshya Daukiya 2, Soumyajyoti Haldar 3, Andreas Lindblad 4, Biplab Sanyal 3, Olle Eriksson 3, Dominique Aubel
Performance of MAX phase Ti 3 SiC 2 under the irradiation of He/H :
Performance of MAX phase Ti 3 SiC 2 under the irradiation of He/H : Elaboration from DFT Yuexia Wang Institute of Modern Physics Fudan University Hefei-2016 Materials Issues Neutron flux (14MeV, 0.5-0.8
Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades
Published as Europhys. Lett. 110:36001, (2015) Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades X. Yi 1,2, A.E. Sand 3, D.R. Mason 2, M.A. Kirk
Multiscale Modelling of Materials and Radiation Damage: Theory and Examples
Perlado 2014 Instituto Fusion Nuclear UPM Multiscale Modelling of Materials and Radiation Damage: Theory and Examples Prof. J. M. Perlado Director Institute Nuclear Fusion, UPM Space scales in materials
Fission Enhanced diffusion of uranium in zirconia
Fission Enhanced diffusion of uranium in zirconia N. Bérerd, A. Chevarier, N. Moncoffre, Institut de Physique Nucléaire de Lyon, 4, rue Enrico Fermi, 69622 Villeurbanne Cedex, France, Ph. Sainsot, Institut
Atomistic simulations on the mobility of di- and tri-interstitials in Si
Atomistic simulations on the mobility of di- and tri-interstitials in Si related publications (since 2001): Posselt, M., Gao, F., Zwicker, D., Atomistic study of the migration of di- and tri-interstitials
Molecular Dynamics Study of Plasma Surface Interactions for Mixed Materials
J. Plasma Fusion Res. SERIES, Vol. 9 () Molecular Dynamics Study of Plasma Surface Interactions for Mixed Materials Kaoru OHYA, Naohide MOHARA, Kensuke INAI, Atsushi ITO, Hiroaki NAKAMURA, Yoshio UEDA
STRUCTURAL AND MECHANICAL PROPERTIES OF AMORPHOUS SILICON: AB-INITIO AND CLASSICAL MOLECULAR DYNAMICS STUDY
STRUCTURAL AND MECHANICAL PROPERTIES OF AMORPHOUS SILICON: AB-INITIO AND CLASSICAL MOLECULAR DYNAMICS STUDY S. Hara, T. Kumagai, S. Izumi and S. Sakai Department of mechanical engineering, University of
EE 212 FALL ION IMPLANTATION - Chapter 8 Basic Concepts
EE 212 FALL 1999-00 ION IMPLANTATION - Chapter 8 Basic Concepts Ion implantation is the dominant method of doping used today. In spite of creating enormous lattice damage it is favored because: Large range
Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation
Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation Daxi Guo 1, Ignacio Martin-Bragado 2*, Chaohui He 1*, Hang Zang
Curvature-enhanced Spin-orbit Coupling and Spinterface Effect in Fullerene-based Spin Valves
Supplementary Information Curvature-enhanced Spin-orbit Coupling and Spinterface Effect in Fullerene-based Spin Valves Shiheng Liang 1, Rugang Geng 1, Baishun Yang 2, Wenbo Zhao 3, Ram Chandra Subedi 1,
Review of Molecular Dynamics simulations of plasma interactions with Be-containing fusion reactor materials.
Entire simulation groups at the University of Helsinki Review of Molecular Dynamics simulations of plasma interactions with Be-containing fusion reactor materials. Prof. Kai Nordlund Principal investigator
arxiv: v1 [cond-mat.mtrl-sci] 10 Mar 2015
![arxiv: v1 [cond-mat.mtrl-sci] 10 Mar 2015](/thumbs/92/108030003.jpg "arxiv: v1 [cond-mat.mtrl-sci] 10 Mar 2015")
arxiv:1503.02922v1 [cond-mat.mtrl-sci] 10 Mar 2015 Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades X. Yi 1,2, A.E. Sand 3, D.R. Mason 2, M.A.
In situ TEM studies of helium bubble/platelet evolution in Si based materials
In situ TEM studies of helium bubble/platelet evolution in Si based materials M. Vallet 1, M.F. Beaufort 1, J.F. Barbot 1, E. Oliviero 2 and S.E. Donnelly 3 1 Institut Pprime, CNRS-Université de Poitiers,
A COMPUTATIONAL INVESTIGATION OF MIGRATION ENTHALPIES AND ELECTRONIC STRUCTURE IN SrFeO 3-δ
A COMPUTATIONAL INVESTIGATION OF MIGRATION ENTHALPIES AND ELECTRONIC STRUCTURE IN SrFeO 3-δ A. Predith and G. Ceder Massachusetts Institute of Technology Department of Materials Science and Engineering
SnO 2 Physical and Chemical Properties due to the Impurity Doping
, March 13-15, 2013, Hong Kong SnO 2 Physical and Chemical Properties due to the Impurity Doping Richard Rivera, Freddy Marcillo, Washington Chamba, Patricio Puchaicela, Arvids Stashans Abstract First-principles
Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors
phys. stat. sol. (b) 233, No., 24 30 (2002) Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors B. P. Uberuaga )(a), G. Henkelman (b), H. Jónsson (b, c), S. T. Dunham (d), W.
ATOMISTIC MODELING OF BORON ACTIVATION AND DIFFUSION IN STRAINED SIGE
ATOMISTIC MODELING OF BORON ACTIVATION AND DIFFUSION IN STRAINED SIGE Scott T. Dunham,, Jakyoung Song, and Chihak Ahn Dept. of Electrical Engineering, Dept. of Physics University of Washington, Box 35500,
Defects in TiO 2 Crystals
, March 13-15, 2013, Hong Kong Defects in TiO 2 Crystals Richard Rivera, Arvids Stashans 1 Abstract-TiO 2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the Generalized
Structure and dynamics of the diarsenic complex in crystalline silicon
Structure and dynamics of the diarsenic complex in crystalline silicon Scott A. Harrison, Thomas F. Edgar, and Gyeong S. Hwang* Department of Chemical Engineering, University of Texas, Austin, Texas 78713,
31704 Dynamic Monte Carlo modeling of hydrogen isotope. reactive-diffusive transport in porous graphite
31704 Dynamic Monte Carlo modeling of hydrogen isotope reactive-diffusive transport in porous graphite * R. Schneider a, A. Rai a, A. Mutzke a, M. Warrier b,e. Salonen c, K. Nordlund d a Max-Planck-Institut
Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades
May 2015 EPL, 110 (2015) 36001 doi: 10.1209/0295-5075/110/36001 www.epljournal.org Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades X. Yi 1,2,A.E.Sand
Multiscale modelling of irradiation in nanostructures
The Journal of Computational Electronics manuscript No. (will be inserted by the editor) Multiscale modelling of irradiation in nanostructures Kai Nordlund Flyura Djurabekova Received: date / Accepted:
Igor A. Abrikosov Department of Physics, Chemistry, and Biology (IFM), Linköping University, Sweden
Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys: ab initio modeling Igor A. Abrikosov Department of Physics, Chemistry, and Biology (IFM), Linköping University,
Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors
phys. stat. sol. (b) zzz, No. z, zzz zzz (2002) Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors B.P. Uberuaga )(a), G. Henkelman (b), H. Jónsson (b) (c), S.T. Dunham (d),
Molecular dynamics simulations of plasma interaction with berylliumbased fusion reactor materials
Molecular dynamics simulations of plasma interaction with berylliumbased fusion reactor materials Carolina Björkas Ane Lasa Andrea Meinander and Kai Nordlund Department of Physics University of Helsinki,
Ab initio calculations of proton migration properties in Gd-doped BaCeO 3
Ab initio calculations of proton migration properties in Gd-doped BaCeO 3 Jessica Hermet 1,2, François Bottin 1, Grégory Geneste 1, Guilhem Dezanneau 2 1 CEA, DAM, DIF, F-91297 Arpajon, France 2 Laboratoire
Gas Diffusion in Metals: Fundamental Study of Helium-Point Defect Interactions in Iron and Kinetics of Hydrogen Desorption from Zirconium Hydride
Gas Diffusion in Metals: Fundamental Study of Helium-Point Defect Interactions in Iron and Kinetics of Hydrogen Desorption from Zirconium Hydride By Xunxiang Hu A dissertation submitted in partial satisfaction
Comparison of tungsten fuzz growth in Alcator C-Mod and linear plasma devices
Comparison of tungsten fuzz growth in Alcator C-Mod and linear plasma devices G.M. Wright 1, D. Brunner 1, M.J. Baldwin 2, K. Bystrov 3, R. Doerner 2, B. LaBombard 1, B. Lipschultz 1, G. de Temmerman 3,
Supplementary Figure 1. HRTEM images of PtNi / Ni-B composite exposed to electron beam. The. scale bars are 5 nm.
Supplementary Figure 1. HRTEM images of PtNi / Ni-B composite exposed to electron beam. The scale bars are 5 nm. S1 Supplementary Figure 2. TEM image of PtNi/Ni-B composite obtained under N 2 protection.
Supplementary Materials
Supplementary Materials Atomistic Origin of Brittle Failure of Boron Carbide from Large Scale Reactive Dynamics Simulations; Suggestions toward Improved Ductility Qi An and William A. Goddard III * Materials
Outlook: Application of Positron Annihilation for defects investigations in thin films. Introduction to Positron Annihilation Methods
Application of Positron Annihilation for defects investigations in thin films V. Bondarenko, R. Krause-Rehberg Martin-Luther-University Halle-Wittenberg, Halle, Germany Outlook: Introduction to Positron
Sub-cascade formation and defect cluster size scaling in high-energy collision events in metals
EUROFUSION WP5ER-PR(6) 5869 A De Backer et al. Sub-cascade formation and defect cluster size scaling in high-energy collision events in metals Preprint of Paper to be submitted for publication in Europhysics
Atomic Scale Modeling of the Effect of Irradiation on Silica Optical Fibers
Atomic Scale Modeling of the Effect of Irradiation on Silica Optical Fibers Harish Govindarajan *, Materials Science Engineering, The Ohio State University Introduction Optical fibers and optically-based
Thomas Schwarz-Selinger Max-Planck-Institut für Plasmaphysik, Garching, Germany
Deuterium retention and isotope exchange studies in self-ion damaged tungsten exposed to neutral atoms Project: Hydrogen retention in self-damaged and Heirradiated tungsten and alloys for PFC Sabina Markelj,
First Principles Calculation of Defect and Magnetic Structures in FeCo
Materials Transactions, Vol. 47, No. 11 (26) pp. 2646 to 26 Special Issue on Advances in Computational Materials Science and Engineering IV #26 The Japan Institute of Metals First Principles Calculation
The non-arrhenius migration of interstitial defects in bcc transition metals
UKAEA FUS 545 EURATOM/UKAEA Fusion The non-arrhenius migration of interstitial defects in bcc transition metals S.L. Dudarev May 27 UKAEA EURATOM/UKAEA Fusion Association Culham Science Centre Abingdon
Yali Liu, Pengfei Zhang, Junmin Liu, Tao Wang, Qisheng Huo, Li Yang, Lei. Sun,*, Zhen-An Qiao,*, and Sheng Dai *, ASSOCIATED CONTENT
ASSOCIATED CONTENT Supporting Information Gold Cluster-CeO 2 Nanostructured Hybrid Architectures as Catalysts for Selective Oxidation of Inert Hydrocarbons Yali Liu, Pengfei Zhang, Junmin Liu, Tao Wang,
Identification of Getter Defects in high-energy self-implanted Silicon at Rp/2
Identification of Getter Defects in high-energy self-implanted Silicon at Rp R. Krause-Rehberg 1, F. Börner 1, F. Redmann 1, J. Gebauer 1, R. Kögler 2, R. Kliemann 2, W. Skorupa 2, W. Egger 3, G. Kögel
F + Implants in Crystalline Si: The Si Interstitial Contribution
Mater. Res. Soc. Symp. Proc. Vol. 1070 2008 Materials Research Society 1070-E06-07 F + Implants in Crystalline Si: The Si Interstitial Contribution Pedro Lopez 1, Lourdes Pelaz 1, Ray Duffy 2, P. Meunier-Beillard
Multi-scale Modeling of Radiation Damage: Large Scale Data Analysis
Journal of Physics: Conference Series PAPER OPEN ACCESS Multi-scale Modeling of Radiation Damage: Large Scale Data Analysis To cite this article: M Warrier et al 2016 J. Phys.: Conf. Ser. 759 012078 View
Multiscale modelling of electrical breakdown at high electric field
CMS HIP Multiscale modelling of electrical breakdown at high electric field Flyura Djurabekova, Helga Timkó, Aarne Pohjonen, Stefan Parviainen, Leila Costelle and Kai Nordlund Helsinki Institute of Physics
Joint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data January 2012
2327-3 Joint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data 23-27 January 2012 Qunatum Methods for Plasma-Facing Materials Alain ALLOUCHE Univ.de Provence, Lab.de la Phys.
Ordering and correlation of cluster orientations in CaCd 6
Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1 5 Ordering and correlation of cluster orientations in CaCd 6 PETER BROMMER, FRANZ GÄHLER and MAREK MIHALKOVIČ Institut für Theoretische und Angewandte
Atomistic Simulation of Nuclear Materials
BEAR Launch 2013 24 th June 2013 Atomistic Simulation of Nuclear Materials Dr Mark S D Read School of Chemistry Nuclear Education and Research Centre www.chem.bham.ac.uk Birmingham Centre for Nuclear Education
Swelling Mechanism of Lattice with the Ingrowth of the. Defects in UO 2
Swelling Mechanism of Lattice with the Ingrowth of the Defects in UO Seçkin D. Günay * Yıldız Technical University, Department of Physics, Faculty of Science, Esenler, 3410, Istanbul, Turkey Swelling of
THE DEPTHS OF HYDROGEN AND HELIUM BUBBLES IN TUNGSTEN: A COMPARISON
THE DEPTHS OF HYDROGEN AND HELIUM BUBBLES IN TUNGSTEN: A COMPARISON K. O. E. HENRIKSSON,* K. NORDLUND, A. KRASHENINNIKOV, and J. KEINONEN University of Helsinki, Accelerator Laboratory, P.O. Box 43, FI-00014
Electronic-structure calculations at macroscopic scales
Electronic-structure calculations at macroscopic scales M. Ortiz California Institute of Technology In collaboration with: K. Bhattacharya, V. Gavini (Caltech), J. Knap (LLNL) BAMC, Bristol, March, 2007
Dislocations in graphene
Dislocations in graphene M. Ortiz California Institute of Technology In collaboration with: M.P. Ariza, Universidad de Sevilla Symposium on Multiscale Dislocation Dynamics UCSD, La Jolla, January 16-17,
NITROGEN CONTAINING ULTRA THIN SiO 2 FILMS ON Si OBTAINED BY ION IMPLANTATION
NITROGEN CONTAINING ULTRA THIN SiO 2 FILMS ON Si OBTAINED BY ION IMPLANTATION Sashka Petrova Alexandrova 1, Evgenia Petrova Valcheva 2, Rumen Georgiev Kobilarov 1 1 Department of Applied Physics, Technical
First-principles studies of small arsenic interstitial complexes in crystalline silicon
First-principles studies of small arsenic interstitial complexes in crystalline silicon Yonghyun Kim, 1, * Taras A. Kirichenko, 2 Ning Kong, 1 Graeme Henkelman, 3 and Sanjay K. Banerjee 1 1 Microelectronics
Defects and diffusion in metal oxides: Challenges for first-principles modelling
Defects and diffusion in metal oxides: Challenges for first-principles modelling Karsten Albe, FG Materialmodellierung, TU Darmstadt Johan Pohl, Peter Agoston, Paul Erhart, Manuel Diehm FUNDING: ICTP Workshop
The peculiarities of formation of implanted atom concentration beyond the ion range. V.I. Sugakov Institute for Nuclear Research, Kyiv, Ukraine
The peculiarities of formation of implanted atom concentration beyond the ion range V.I. Sugakov Institute for Nuclear Research, Kyiv, Ukraine Range He in Si, 10 kev Defects E z p (10 100) kev (0.01 0.1)
Nanomachining Graphene with Ion Irradiation
Mater. Res. Soc. Symp. Proc. Vol. 1259 2010 Materials Research Society 1259-S18-02 Nanomachining Graphene with Ion Irradiation Jani Kotakoski 1 and Ossi Lehtinen 1 1 Div. of Materials Physics, University
Supplementary Information. Complex Precipitation Pathways. in Multi-Component Alloys
Supplementary Information Complex Precipitation Pathways in Multi-Component Alloys MMANUL CLOUT 1, LUDOVIC LAÉ 2, THIRRY ÉPICIR 3, WILLIAMS LFBVR 4, MAYLIS NASTAR 1 AND ALXIS DSCHAMPS 2 1 Service de Recherches
H trapping and migra6on in tungsten: a DFT inves6ga6on that includes temperature dependency
H trapping and migra6on in tungsten: a DFT inves6ga6on that includes temperature dependency Yves Ferro, Nicolas Fernandez Physique des Interac2ons Ioniques et Moléculaires (PIIM) Aix- Marseille Université
M. Rutigliano a, D. Santoro a, and M. Balat-Pichelin b
M. Rutigliano a, D. Santoro a, and M. Balat-Pichelin b a CNR IMIP, Istituto di Metodologie Inorganiche e dei Plasmi, Via G. Amendola 122/D, 70126 Bari, Italy b Laboratoire Procédés, Matériaux et Energie