Computer Simulation in Condensed Matter Research Group. SIMCON

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Recent Publications


2006

  • Béré and A. Serra,
    On the atomic structures, mobility and interactions of extended defects in GaN: dislocations, tilt and twin boundaries
    Phil. Mag. A, 86 (2006) 2159–2192

  • R.C. Pond, D.L. Medlin  and A. Serra,
    A study of the accommodation of coherency strain by interfacial defects at a grain boundary in gold
    Phil. Mag. A,  (2006) in press

2005

  • A. Serra and D.J. Bacon
    Modelling the motion of {11-22} twinning dislocations in the HCP metals
    Mater. Sci. Eng.A   400-401 (2005) 496 – 498

  • J. Kioseoglou, A. Béré, Ph. Komninou, G. P. Dimitrakopulos, G. Nouet, E. Iliopoulos, A. Serra, and Th. Karakostas,
    Atomic simulations and HRTEM observations of a Σ18 tilt grain boundary in GaN
    phys. stat. sol. (a), 1– 5 (2005) / DOI 10.1002/pssa.200461419

2004

  • M.A. Puigví, Yu.N. Osetsky and A.Serra
    Interactions between vacancies and glissile interstitial clusters in iron and copper,
    Materials Science and Engineering A, (DOI: 10.1016/j.msea.2003.09.013) 365, 101 – 106, (2004)

  • Béré and A. Serra;
    On the atomic structure of periodic [0001] tilt boundaries in GaN:
    dislocations mobility and boundary-dislocation interaction    ,
    Materials Science and Engineering A, (DOI: 10.1016/j.msea.2003.10.266) 365, 241 – 246,(2004)

  • M.A. Puigví, A. Serra, N. de Diego, Yu.N. Osetsky and D.J. Bacon;
    Features of the interactions between a vacancy and interstitial loops in metals,
    Phil Mag Letters, 84, 257 – 266, (2004)

  • Serra and D.J. Bacon,
    A model for simulating the motion of line defects in twin boundaries in the HCP metals,
    Zeitschrift für Metallkunde, 95, 4, (2004)

    • J. Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, A. Serra, A. Béré, G. Nouet, and Th. Karakostas
      Junction lines of inversion domain boundaries with stacking faults in GaN
      Phys. Rev B (2004), 70, 115331

2003

  • One-dimensional atomic transport by clusters of self-interstitial atoms in iron and copper
    Yu.N. Osetsky, D.J. Bacon, A. Serra, B.N.Singh and S.I. Golubov , Phil. Mag. A, (2003), 83, 61 – 91

  • Atomic structures of twin boundaries in GaN
    A.Béré and A. Serra,  Phys. Rev.B, (2003), 68, 033305.

  • Point-defect clusters and dislocation loops in bcc metals: continuum and atomistic study
    M.A. Puigvi, Yu.N. Osetsky and A.Serra in press in Phil.Mag.A,(2003),83,857-871

  • J. Kioseoglou, A. Béré, G.P. Dimitrakopulos, A.Serra, G. Nouet and Ph. Konminou;
    Atomic structure and energy of junctions between inversion domain boundaries and stacking faults in wurtzite GaN,
    phys. stat. sol. C, (DOI 10.1002/pssc. 200303558) 0 nº7, 2464 – 2469, (2003)

2002

  • Twins as barriers to basal slip in HCP metals
    Serra, D.J. Bacon and R.C. Pond, Metall. Mater. Trans. A 33A, 809-812 (2002)

  • Structure of [0001] tilt boundaries in GaN obtained by simulation with empirical potentials
    A.Béré and A. Serra  Phys.Rev. B (2002),66,85330

  • Atomic structure of dislocation cores in GaN
    A.Béré and A. Serra, Phys.Rev. B 65, 205323 (2002)

  • Step associated to Sigma =19 tilt boundary in GaN
    A.Béré, J.Chen, P. Ruterana G. Nouet and A. Serra J. Phys. Condens. Matter,(2002),14,12703

  • The multiple atomic configurations of the edge dislocation in GaN
    A.Béré, J.Chen, P. Ruterana, A. Serra and G. Nouet, Comput. Mat. Sci. 24, 144 (2002)

2001

  • Interaction between edge dislocations and interstitial clusters in iron and copper
    Yu.N. Osetsky, D.J. Bacon, A. Serra, and B.N.Singh, Mater. Res. Society Symp. Proc.,653, Z3.4 (2001)

  • Features of vacancy interaction with interstitial clusters in bcc metals
    M. Pelfort, Yu.N. Osetsky and A. Serra, Mater. Res. Society Symp. Proc.,653, Z9.8 (2001)

  • Atomic computer simulation: Large scale calculations of defect properties by empirical potentials
    A. Serra, Phys. Stat. Sol. (b), 227, 151-175 (2001)

  • Vacancy interaction with glissile interstitial clusters in bcc metals
    M. Pelfort, Yu.N. Osetsky and A. Serra, Phil Mag, Letters, 81, 803 (2001)

  • Atomic structure of [0001] tilt boundaries in GaN
    A.Béré and A. Serra, Interface Science 9, 149 (2001)

2000

  • Interaction between interstitial clusters in Fe and Cu
    Yu.N. Osetsky, A. Serra and V.Priego, Journal of Nuclear Materials, 276, 202-212 (2000)

  • Stability and mobility of vacancy and interstitial clusters in BCC and FCC metals
    Yu.N. Osetsky, D.J.Bacon, A. Serra, B.N.Singh, S.I.Golubov, Journal of Nuclear Materials, 276, 65-77 (2000)

  • On the validity of the cluster model to describe the evolution of Cu precipitates in Fe- Cu alloys
    S.I. Golubov, A. Serra, Yu.N. Osetsky and A.V. Barashev, Journal of Nuclear Materials, 277, 113-115 (2000)

  • The structure of defects formed by absorption of crystal dislocations in interfaces in the hcp metals
    D.J. Bacon, R.C.Pond and A. Serra, Materials Research Society Symp. Proc., 578, 371 (2000)

  • Study of loop-loop and loop-edge dislocation interactions in bcc iron
    Yu.N. Osetsky, D.J.Bacon, F. Gao, A. Serra, B.N.Singh, Journal of Nuclear Materials, 283, 784-788 (2000)

  • Structure and properties of clusters of self-interstitials in bcc and fcc metals
    Yu.N. Osetsky, A. Serra, B.N.Singh and S.I. Golubov, Philosophical Magazine A, 80, 2131-2157 (2000)

1999

  • Defect structure and processes in a 1-D periodic boundary
    A.Serra, D.J.Bacon and R.C. Pond, Materials Science Forum, 294-296, 195-198 (1999)

  • Structural characteristics of twin boundaries in deformed polycrystalline zirconium
    Ph. Komninou, G.Nouet, Th. Kehaigas, A.Serra and Th. Karakostas, Materials Science Forum, 294-296, 365 (1999)

  • Atomistic simulation of mobile clusters in metals en Modeling Radiation Defects in Metals
    Yu.N. Osetsky, D.J.Bacon and A. Serra, Materials Research Society Symp. Proc., 538, 649-654 (1999)

  • Vacancy loops and stacking fault tetrahedra in Cu. I Structure and properties studied by pair and many-body potentials
    Yu.N. Osetsky, A. Serra, M. Victoria, S.Golubov, V. Priego, Philosophical Magazine A. 79, 2259-2283 (1999)

  • Vacancy loops and stacking fault tetrahedra in Cu. II Growth, shrinkage, interactions with point defects and thermal stability
    Yu.N.Osetsky, A. Serra, M. Victoria, S.Golubov, V. Priego, Philosophical Magazine A. 79, 2285-2311 (1999)

  • Mobility of vacancy and interstitial dislocation loops in metals
    Yu.N. Osetsky, D.J.Bacon and A. Serra, Philosophical Magazine Letters, 79, 273-282 (1999)

  • Dislocation in interfaces in the h.c.p. metals I.Defects formed by absorption of crystal dislocations
    A. Serra, D.J. Bacon and R.C. Pond, Acta Materialia, 47, 1425-1440 (1999)

  • Dislocation in interfaces in the h.c.p. metals: II.Mechanisms of defect mobility under stress
    R.C.Pond, A. Serra and D.J. Bacon, Acta Materialia, 47, 1441-1464 (1999)