The MOLDY short-range molecular dynamics package

Computer Physics Communications

Volumn 182, Issue 12, 2011, Pages 2587-2604

  Ackland, G J ^a   D'Mellow, K ^a   Daraszewicz, S L ^a   Hepburn, D J ^a   Uhrin, M ^a   Stratford, K ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

Embedded atom method; Molecular dynamics; OpenMP

Indexed keywords

APPLIED STRAIN; CARBON MIGRATION; CATALOGUE IDENTIFIERS; DISTRIBUTED PROGRAM; DYNAMIC COMPRESSION; EMBEDDED ATOMS; EMBEDDED-ATOM METHOD; FORTRAN CODES; GNU GENERAL PUBLIC LICENSE; INITIAL CONFIGURATION; INITIAL VELOCITIES; INTERATOMIC FORCES; INTERATOMIC POTENTIAL; IRELAND; IRON-CARBON ALLOYS; LENNARD JONES; LONG RANGE INTERACTIONS; LOWEST ENERGY STRUCTURE; MANY-BODY; MODULAR STRUCTURES; MOLECULAR-DYNAMICS ENSEMBLE; MULTI-CORE PROCESSOR; NUCLEATION AND GROWTH; OPEN-SOURCE; OPENMP; PARALLEL CODE; PARALLEL EXECUTIONS; PARALLELISATION; PARRINELLO-RAHMAN; PREDICTOR CORRECTOR; PROGRAMMING LANGUAGE; RECOMPILATION; REPEATED UNIT CELLS; RUNNING TIME; SHARED MEMORIES; SHARED MEMORY SYSTEM; SOLUTION METHODS; STANDARD POTENTIAL; STRUCTURE RECOGNITION; TEST DATA; TEST MODULES; TIME-SCALES; TOPOLOGICAL DEFECT; TRANSITION METALS AND ALLOYS;

APPLICATION PROGRAMMING INTERFACES (API); ATOMS; BOUNDARY CONDITIONS; COMPUTER OPERATING SYSTEMS; COMPUTER SYSTEMS PROGRAMMING; CRYSTAL STRUCTURE; DISTRIBUTED COMPUTER SYSTEMS; DYNAMICS; EMBEDDED SYSTEMS; EQUATIONS OF MOTION; FORTRAN (PROGRAMMING LANGUAGE); GRAIN BOUNDARIES; GROWTH (MATERIALS); METALLURGY; MULTICORE PROGRAMMING; PARALLEL PROCESSING SYSTEMS; PHASE TRANSITIONS; PROBLEM ORIENTED LANGUAGES; RADIATION DAMAGE; RANDOM ACCESS STORAGE; SOFTWARE TESTING; TRANSITION METALS; VISUALIZATION;

MOLECULAR DYNAMICS;

EID: 80052329034     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.07.014     Document Type: Article

References (44)

1. G.J. Ackland, Non-pairwise potentials and defect modelling for transition metals, PhD thesis, University of Oxford, 1987.
2. M.W. Finnis, A.H. Harker, Moldy6 - A molecular dynamics program for simulation of pure metals, Tech. Rep. AERE R-13182, UK AEA Harwell Laboratory, 1988.
3. K. Refson Moldy: A portable molecular dynamics simulation program for serial and parallel computers Comp. Phys. Commun. 126 3 2000 310 329
4. M. Parrinello, and A. Rahman Polymorphic transitions in single crystals: A new molecular dynamics method J. Appl. Phys. 52 12 1981 7182 7190 (Pubitemid 12456820)
5. M.S. Daw, and M.I. Baskes Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Phys. Rev. B 29 12 June 1984 6443 6453
6. M.W. Finnis, and J.E. Sinclair A simple empirical n-body potential for transition metals Phil. Mag. A 50 45-55 1984
7. V. Heine, I.J. Robertson, M.C. Payne, J.N. Murrell, J.C. Phillips, and D. Weaire Phil. Trans. Roy. Soc. 1991 334
8. V. Heine, I.J. Robertson, M.C. Payne, J.N. Murrell, J.C. Phillips, and D. Weaire Phil. Trans. Roy. Soc. 1991 393
9. G.J. Ackland, M.W. Finnis, and V. Vitek Validity of the second moment tight-binding model J. Phys. F: Metal Phys. 18 8 1988 L153
10. S. Dudarev, and P. Derlet J. Phys.: Cond. Matter 17 2005 7097
11. G.J. Ackland J. Nucl. Mater. 351 1-3 2006 20 27
12. D.J. Hepburn, G.J. Ackland, and P. Olsson Phil. Mag. 89 34-36 2006 3393
13. D.J. Hepburn, and G.J. Ackland Metallic-covalent interatomic potential for carbon in iron Phys. Rev. B 78 16 2008 165115
14. W.G. Hoover Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A 31 3 1985 1695 1697
15. S. Nose A unified formulation of the constant temperature molecular dynamics methods J. Chem. Phys. 81 1 1984 511 519
16. S. Nose, and M. Klein Mol. Phys. 50 1983 1055
17. C.L. Cleveland J. Chem. Phys. 89 1989 4987
18. R.M. Wentzcovitch Phys. Rev. B 44 1991 2358
19. G.J. Ackland, and R. Thetford Phil. Mag. A 56 1987 15
20. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Oxford Univ. Press
21. G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, and A.V. Barashev Development of an interatomic potential for phosphorus impurities in α-iron J. Phys.: Cond. Matter 16 27 2004 S2629
22. M.I. Mendelev, and G.J. Ackland Development of an interatomic potential for the simulation of phase transformations in zirconium Phil. Mag. Lett. 87 5 2007 349 359 (Pubitemid 46535822)
23. G.J. Ackland, G. Tichy, V. Vitek, and M.W. Finnis Simple n-body potentials for the noble metals and nickel Phil. Mag. A 56 6 1987 735 756 (Pubitemid 18561549)
24. D. Fincham, and D.M. Heyes Advances in Chemical Physics 1985 Wiley New York p. 493
25. L. Verlet Phys. Rev. 159 1967 98
26. C.W. Gear Numerical Initial Value Problems in Ordinary Differential Equations 1973 Prentice Hall Englewood Cliffs
27. G.J. Ackland, and A.P. Jones Applications of local crystal structure measures in experiment and simulation Phys. Rev. B 73 5 2006 054104
28. E. Hairer, C. Lubich, and G. Wanner Geometric numerical integration illustrated by the Störmer/Verlet method Acta Numerica 12 2003 399 450
29. M.A. Tschopp, D.E. Spearot, and D.L. McDowell Atomistic simulations of homogeneous dislocation nucleation in single crystal copper Modelling and Simulation in Materials Science and Engineering 15 7 2007 693
30. M.I. Mendelev, and Y. Mishin Molecular dynamics study of self-diffusion in bcc Fe Phys. Rev. B 80 14 October 2009 144111
31. A. Sivak, V. Romanov, V. Chernov, Self-point defects diffusion in bcc iron, in: 13rd International Conference on Fusion Reactor Materials, 2007, p. 3693.
32. J. Harder, and D. Bacon Point-defect and stacking-fault properties in bodycentered-cubic metals with n-body interatomic potentials Phil. Mag. A 54 5 1986 651 661 (Pubitemid 17493939)
33. A. Calder, and D. Bacon A molecular dynamics study of displacement cascades in α-iron J. Nucl. Mater. 207 1993 25 45
34. Y. Osetsky, A. Mikhin, and A. Serra Study of copper precipitates in α-iron by computer-simulation. Interatomic potentials and properties of Fe and Cu Phil. Mag. A 72 2 1995 361 381
35. C. Domain, and C.S. Becquart Ab initio calculations of defects in Fe and dilute Fe-Cu alloys Phys. Rev. B 65 2 December 2001 024103
36. C.-C. Fu, F. Willaime, and P. Ordejón Stability and mobility of mono and di-interstitials in α-Fe Phys. Rev. Lett. 92 17 April 2004 175503
37. R. Angers, and F. Claisse Improvement of Kryukov and Zhukhovitskii method for measurement of diffusion. Application to self-diffusion in alpha iron Canadian Metallurgical Quart. 7 2 1968 73
38. H.-E. Schaefer, K. Maier, M. Weller, D. Herlach, A. Seeger, and J. Diehl Vacancy formation in iron investigated by positron annihilation in thermal equilibrium Scripta Metallurgica 11 9 1977 803 809 (Pubitemid 8547910)
39. A. Vehanen, P. Hautojarvi, J. Johansson, J. Yli-Kauppila, and P. Moser Vacancies and carbon impurities in α-iron: electron irradiation Phys. Rev. B 25 1982 762
40. L. De Schepper, D. Segers, L. Dorikens-Vanpraet, M. Dorikens, G. Knuyt, L.M. Stals, and P. Moser Positron annihilation on pure and carbon-doped α-iron in thermal equilibrium Phys. Rev. B 27 9 May 1983 5257 5269
41. V.A. Romanov, A.B. Sivak, and V.M. Chernov Vopr. At. Nauki Tekh., Ser.: Materialoved. I Novye Mater. 66 129 2006
42. Y.P. Varshni Temperature dependence of the elastic constants Phys. Rev. B 2 10 November 1970 3952 3958
43. J.J. Adams, D.S. Agosta, R.G. Leisure, and H. Ledbetter Elastic constants of monocrystal iron from 3 to 500 K J. Appl. Phys. 100 11 2006 113530
44. R.B. McLellan, and M.L. Wasz Carbon-vacancy interactions in b.c.c. iron Phys. Status Solidi (a) 110 2 1988 421 427