A Be-W interatomic potential

Journal of Physics Condensed Matter

Volumn 22, Issue 35, 2010, Pages

  Bjorkas C ^a   Henriksson, K O E ^a   Probst, M ^b   Nordlund, K ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; FUSION REACTOR MATERIALS; HYDROGEN ISOTOPE; INTERACTION ENERGIES; INTERATOMIC POTENTIAL; PLASMA WALL INTERACTION;

BERYLLIUM; FUSION REACTORS; ISOTOPES; TUNGSTEN;

PLASMA INTERACTIONS;

EID: 77957044183     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/35/352206     Document Type: Article

References (41)

1. Wesson J 1997 Tokamaks (Oxford Engineering Series vol 48) 2nd edn (Oxford: Clarendon)
2. Parker R, Janeschitz G, Pacher H D, Post D, Chiocchio S, Federici G and Ladd P 1997 ITER Joint Central Team, and Home Teams. Plasma-wall interactions in iter J. Nucl. Mater. 241-243 1-26
3. The ITER Organization http://www.iter.org/
4. Doerner R P, Baldwin M J and Causey R A 2005 Beryllium-tungsten mixed-material interactions J. Nucl. Mater. 342 63
5. Nordlund K, Salonen E, Krasheninnikov A V and Keinonen J 2006 Swift chemical sputtering of covalently bonded materials Pure Appl. Chem. 78 1203-12
6. Krstic P S, Reinhold C O and Stuart S 2007 Chemical sputtering from amorphous carbon under bombardment by deuterium atoms and molecules New J. Phys. 9 209 (Pubitemid 47147962)
7. Björkas C, Vörtler K, Nordlund K, Nishijima D and Doerner R 2009 Chemical sputtering of Be due to D bombardment New J. Phys. 11 123017
8. Björkas C, Juslin N, Timko H, Vörtler K, Henriksson K, Nordlund K and Erhart P 2009 Interatomic potentials for Be, Be-C and Be-H J. Phys.: Condens. Matter 21 445002
9. Juslin N, Erhart P, Träskelin P, Nord J, Henriksson K O E, Nordlund K, Salonen E and Albe K 2005 Analytical interatomic potential for modelling non-equilibrium processes in the W-C-H system J. Appl. Phys. 98 123520 (Pubitemid 43033297)
10. Brenner D W 1990 Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Phys. Rev. B 42 9458
11. Pauling L 1960 The Nature of the Chemical Bond 3rd edn (Ithaca, NY: Cornell University Press)
12. Albe K, Nordlund K and Averback R S 2002 Modeling metal-semiconductor interaction: analytical bond-order potential for platinum-carbon Phys. Rev. B 65 195124
13. Cleri F and Rosato V 1993 Tight-binding potentials for transition metals and alloys Phys. Rev. B 48 22
14. Daw M S and Baskes M I 1984 Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals Phys. Rev. B 29 6443-53
15. Brenner D 1989 Relationship between the embedded-atom method and tersoff potentials Phys. Rev. Lett. 63 1022
16. Nord J, Albe K, Erhart P and Nordlund K 2003 Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride J. Phys.: Condens. Matter 15 5649-62
17. Predel B 1992 Be-W (beryllium-tungsten) Landolt-Börnstein, New Series IV vol 5b (Berlin: Springer) doi:10.1007/b43647
18. Okamoto H and Tanner L E 1991 Phase Diagrams of Binary Tungsten Alloys ed P S V, Nagendra Naidu and Ramo Rao (Calcutta: Indian Institute of Metals)
19. Baldwin M J, Doerner R P, Nishijima D, Buchenauer D, Clift W M, Causey R A and Schmid K 2007 Be-W alloy formation in static and divertor-plasma simulator experiments J. Nucl. Mater. 363-365 1179-83 (Pubitemid 46754259)
20. Linsmeier Ch, Ertla K, Roth J, Wiltnera A, Schmida K, Kosta F, Bhattacharyyaa S R, Baldwin M and Doerner R P 2007 Binary beryllium-tungsten mixed materials J. Nucl. Mater. 363-365 1129-37 (Pubitemid 46754253)
21. Allouche A, Wiltner A and Linsmeier Ch 2009 Quantum modeling (dft) and experimental investigation of beryllium-tungsten alloy formation J. Phys.: Condens. Matter 21 355011
22. Wiltner A and Linsmeier Ch 2006 Surface alloying of thin beryllium films on tungsten New J. Phys. 8 181
23. Vörtler K 2007 Special Assignment of the Course 'Introduction to Electronic Structure Calculations'
24. Blöchl P E 1994 Projector augmented-wave method Phys. Rev. B 50 17953-79
25. Kresse G and Hafner J 1993 Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 558-61 (Pubitemid 23686269)
26. Kresse G and Hafner J 1994 Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 49 14251-69
27. Kresse G and Furthmüller J 1996 Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50 (Pubitemid 126412269)
28. Kresse G and Furthmüller J 1996 Efficient iterative schemes for ah initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 11169-86 (Pubitemid 126828421)
29. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
30. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671-87
31. Wang Y and Perdew J P 1991 Correlation hole of the spin-polarized electron, gas, with exact small-wavevector and high-density scaling Phys. Rev. B 44 13298-307
32. Monkhorst H J and Pack J D 1976 Special points for brillouin-zone integrations Phys. Rev. B 13 5188-92
33. Methfessel M and Paxton A T 1989 High-precision sampling for brillouin-zone integration in metals Phys. Rev. B 40 3616-21
34. B1löchl P E, Jepsen O and Andersen O K 1994 Improved tetrahedron method for brillouin-zone integrations Phys. Rev. B 49 16223-33
35. Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations-potentials for the transition-metal atoms Sc to Hg J. Chem. Phys. 82 270-83
36. Andrae D, Haeussermann U, Dolg M, Stoll H and Preuss H 1990 Energy-adjusted ab initio pseudopotentials for the 2nd and 3rd row transition-elements Theor. Chem. Ace. 77 123-41
37. Stevens W J, Krauss M, Basch H and Jasien Can J P G 1992 Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms Can. J. Chem. 70 612-30
38. Morris J R, Wang C Z, Ho K M and Chan C T 1994 Melting line of aluminum from simulations of coexisting phases Phys. Rev. B 49 3109
39. Allouche A and Linsmeier Ch 2008 Quantum study of tungsten interaction with beryllium J. Phys.: Conf. Ser. 117 012002
40. Björkas C and Nordlund K 2007 Comparative study of cascade damage in Fe simulated with recent potentials Nucl. Instrum. Methods Phys. Res. B 259 853-60 (Pubitemid 46777053)
41. Ziegler J F, Biersack J P and Littmark U 1985 The Stopping and Range of Ions in Matter (New York: Pergamon)