Computer Simulation in Condensed Matter Research Group. SIMCON

Defects in crystalline metals

H.A. Khater, A.Serra, R.C.Pond,

Atomic shearing and shuffling accompanying the motion of twinning disconnections in Zirconium

Philosophical Magazine, 93 ,1279-1298 (2013)

 

N. Anento, A. Serra,

Carbon-vacancy complexes as traps for self-interstitial clusters in Fe-C alloys

Journal of Nuclear Materials, 440, 236-242 (2013)

 

A. Serra, D.J.Bacon,

Atomic-level computer simulation of the interaction between 1/3 <11-20> {1-100} dislocations and 1/3 <11-20> interstitial loops in α-zirconium

Modelling Simul. Mater. Sci. Eng. 21, 045007 (2013)

 

R.C. Pond, J. P. Hirth, H.A.Khater, A.Serra,

Disconnection Motion in Low- and High-Angle Symmetrical Tilt Grain Boundaries in HCP Metal
Materials Science Forum, 753, 125-130 (2013)

 

A. Serra, D.J. Bacon, R.C. Pond,

A comment on B. Li, H. El Kadiri and M.F. Horstemeyer ‘Extended zonal dislocations mediating twinning in titanium’

Philosophical Magazine 93, 3495-3503 (2013)

 

A. Serra, D.J. Bacon, R.C. Pond,

Rejoinder to the response by B. Li [1] on our Comment [2] on the paper B. Li, H. El Kadiri and M.F. Horstemeyer ‘Extended zonal dislocations mediating twinning in titanium’

Philosophical Magazine  93, 3511-3514 (2013)

 

D. Terentyev, N. Anento, A. Serra

Interaction of <100> loops with Carbon atoms and <100> dislocations in BCC Fe: An atomistic study

Journal of  Nuclear Materials 420, 9-15 (2012)

 

H.A. Khater, A.Serra, R.C.Pond, J.P.Hirth

The disconnection mechanism of coupled migration and shear at grain boundaries

Acta Materialia, 60, 2007-2020 (2012)

 

D. Terentyev, N. Anento, A. Serra

Interaction of dislocations with Carbon-decorated dislocation loops in BCC Fe: an atomistic study

J. Phys.: Condens. Matter, 24, 9-20 (2012)

 

D. Terentyev, N. Anento, A. Serra, V. Jansson, H. A. Khater, J. Bonny

Interaction of carbon with self-interstitial atom clusters in α-Fe studied using metallic-covalent interatomic potential

Journal of Nuclear Materials 408, 272–284 (2011)

 

N. de Diego, A. Serra, D. J. Bacon, Yu. N. Osetsky

On the structure and mobility of point defect clusters in alpha-zirconium: a comparison for two interatomic potential models

Modelling Simul. Mater. Sci. Eng. 19, 035003/1-11 (2011)

 

A. Serra, D. J. Bacon

Interaction of a moving {10-12} twin boundary with perfect dislocations and loops in an hcp metal

Philosophical Magazine 90, 845-861 (2010)

 

L. Malerba, M. C. Marinica, N. Anento, C. Björkas, H. Nguyen, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, D. Terentyev, F. Willaime, C.S. Becquart,

Comparison of empirical interatomic potentials for iron applied to radiation damage studies

Journal of Nuclear Materials, 406 (2010)

 

A.Serra, D. J. Bacon, R. C. Pond

Comment on "Atomic Shuffling Dominated Mechanism For Deformation Twinning In Magnesium”

Physical Review Letters, 104, 029603 (2010)

 

N. Anento, A Serra, Yu N Osetsky

Atomistic study of multimechanism diffusion byself-interstitial defects in α-Fe

Modelling Simul. Mater. Sci. Eng. 18 (2010)

 

D. Terentyev, X. He, A. Serra, J. Kuriplach

Structure and strength of <1 1 0> tilt grain boundaries in bcc Fe: An atomistic study

Comput. Mater. Sci. 49 (2010) 419-429


A. Serra, D. J. Bacon
Atomic Simulation of Twin Boundaries in HCP Metals: Mobility and Defect Interaction
Proceedings of the MMM fourth international conference
Multiscale Materials Modelling, 27-31 October 2008, Tallahassee, USA (2008)

 

S. Lartigue-Korinek, S. Hagege, C. Kisielowski and A. Serra
Disconnection arrays in a rhombohedral twin in α-alumina
Phil. Mag. 88, 1569-1579 (2008)

 

N. Anento, A. Serra
Interaction of a single interstitial atom with small clusters of self interstitials in α-Fe
J. Nucl. Mater. 372, 239–248 (2008)

 

M. A. Puigvi, N. de Diego, A. Serra, Yu.N. Osetsky and D. J. Bacon
On the interaction between a vacancy and interstitial loops in metals
Phil. Mag. 87, 3501-3517 (2007)

 

H. A. Khater, A. Serra, D. J. Bacon and R. C. Pond
Interfacial Disconnection Mechanisms
Proceedings of the MMM third international conference
Multiscale Materials Modelling 18-22 September 2006, Freiburg, Germany, 465-468 (2007)

 

A. Serra, D. J. Bacon and Yu. N. Osetsky
Strengthening and microstructure modification associated with moving twin boundaries in hcp metals
Phil. Mag Letters 87, 451-459 (2007)

 

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 86, 4667–4684 (2006)

 

A. 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, 2159–2192 (2006)

 

J. Kioseoglou, A. Béré, Ph. Komninou, G. P. Dimitrakopulos, G. Nouet, E. Iliopoulos, A. Serra, Th. Karakostas,
Atomic simulations and HRTEM observations of a S18 tilt grain boundary in GaN
Physica. Status Solidi. A 202, 799- 803 (2005)

 

A. Serra, D. J. Bacon
Modelling the motion of {11-22} twinning dislocations in the HCP metals
Materials Science and Engineering A 400-401, 496-498 (2005)

 

M. A. Puigví , A. Serra, Yu. N. Osetsky
Vacancy-related Changes on the Structure and Mobility of Interstitial Clusters in Cubic Metals
Proceedings of Microstructure Effects on the Mechanics of Materials 2, 548 (2004)

 

A. Serra, D. J., Bacon, Yu. N. Osetsky
Computer Simulation of the Atomic Scale of Twin Boundary Motion in the HCP Metals
Proceedings of Microstructure Effects on the Mechanics of Materials 2 311 (2004)

 

A. Serra, D. J. Bacon, Yu. N. Osetsky
The mobility of interfacial defects in the hcp metals, in Computational Modelling and Simulation of Materials, eds. P.Vincenzini and A. Lami, Advan. in Sci. and Tech., Techna
Group (Faenza), 42 465-472 (2004)

 

J. Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, A. Serra,
A. Béré, G. Nouet, Th. Karakostas
Junction lines of inversion domain boundaries with stacking faults in GaN
Physical. Review B 70, 115331/1-7 (2004)

 

A. Serra , D. J. Bacon
A model for simulating the motion of line defects in twin boundaries in the HCP metals
Zeitschrift für Metallkunde 95, 242-243 (2004)

 

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

 

A. Béré , A. Serra
On the atomic structure of periodic [0001] tilt boundaries in GaN: dislocations mobility and boundary-dislocation interaction
Materials Science and Engineering A 365, 241 - 246 (2004)

 

M. A. Puigví, Yu. N. Osetsky, A. Serra
Interactions between vacancies and glissile interstitial clusters in iron and copper
Materials Science and Engineering A 365, 101 - 106 (2004)

 

J. Kioseoglou, A. Béré, G.P. Dimitrakopulos, A.Serra, G. Nouet , Ph. Konminou
Atomic structure and energy of junctions between inversion domain boundaries and stacking faults in wurtzite GaN
Physics Status Solidi C 0 nº7, 2464-2469 (2003)

 

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

 

A. Béré, A. Serra
Atomic structures of twin boundaries in GaN
Physical  Review B 68, 033305 (2003)

 

M. A. Puigví, Yu. N. Osetsky, A.Serra
Point-defect clusters and dislocation loops in bcc metals: continuum and atomistic study
Philosophical  Magazine A 83, 857-871 (2003).

 

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

 

A. Béré and A. Serra
Atomic structure of dislocation cores in GaN
Physical Review B 65, 205323 (2002)

 

A.  Béré, J. Chen, P. Ruterana, A. Serra and G. Nouet
The multiple atomic configurations of the a edge dislocation in GaN
Computational Materials Science 24, 152-156 (2002)

 

A. Serra, D. J. Bacon and R. C. Pond
Twins as barriers to basal slip in HCP metals
Metallurgical Material Transaccions A 33A, 809-812  (2002)

 

M. Pelfort, Yu. N. Osetsky, A. Serra
Features of vacancy interaction with  glissile interstitial clusters in bcc metals
Philosophical Magazine Letters 81, 803-811 (2001)

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

Yu. N. Osetsky, D. J. Bacon, A. Serra
Atomistic simulation of mobile clusters in metals in "Modeling Radiation Defects in Metals"
Materials Research Society Symposium Proceedings 538, 649 (1999)

 

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

 

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

 

Yu. N. Osetsky, A. Serra , V. Priego
Mobility of self-interstitial clusters in Fe and Cu
in "Diffusion Mechanisms in Crystalline Materials"
Materials Research Society 527, 59-68 (1998)

 

Yu. N. Osetsky, A. Serra, V. Priego, F. Gao, D. J. Bacon
Mobility of self-interstitials in FCC and BCC metals
in "Diffusion Mechanisms in Crystalline Materials"
Materials Research Society 527, 49-58 (1998)

 

T. Braisaz, P. Ruterana, G. Nouet, Ph. Komninou, Th. Kehaigas, Th. Karakostas, P. Poulopoulos, M. Aggelaeris, N. Flevaris, A. Serra
Nanocrystalline thin titanium films grown on potasium bromide singl crystals
Thin Solid Films 319, 140 (1998)

 

Yu. N. Osetsky, A. Serra
Computer simulation of high temperature phase stability in iron.
Physical Review B 57, 755-763 (1998)

 

T. Braisaz, P. Ruterana, G. Nouet, Ph. Komninou, Th. Kehaigas, Th. Karakostas, P. Poulopoulos, M. Aggelakeris, N. Flevaris, A. Serra
HREM study of ultra thin titanium films
Mat.Res.Soc. Symp. Proc. 472, 391 (1997)

 

B. N. Singh, S. I. Golubov, H. Trinkaus, A. Serra, Yu. N. Osetsky, A. V. Barashev.
Aspects of microstructure evolution under cascade damage conditions.
Journal of Nuclear Materials  251, 49 (1997)

 

Yu. N. Osetsky, M. Victoria, A. Serra, S. I. Golubov, V. Priego.
Computer simulation of vacancy and interstitial clusters in BCC and Fcc metals
Journal of Nuclear Materials  251, 34-48 (1997)

 

Yu. N. Osetsky, A. Serra
Simulation of vacancy and interstitial diffusion in iron.
Defects and diffusion forum 143-147, 155 (1997)

 

Yu. N. Osetsky, A. Serra
Study of Cu precipitates in a-iron by computer simulation: III Evolution of the vacancies within the precipitate
Philosofical Magazine A 75, 1097 (1997)

 

Yu. N. Osetsky, A. Serra
Study of Cu precipitates in a-iron by computer simulation: II Interaction potential for Fe-Cu interactions and properties of coherent precipitates
Philosofical Magazine A 73, 249-263 (1996)

 

A. Serra, D. J. Bacon
A new model for $(10- 12)$ twin grouth in h. c. p. metals
Philosophical Magazine A 73, 333-343 (1996)

 

R. C. Pond, D. J. Bacon, A. Serra
Interfacial structure of (10-11) twins and twinning dislocations in titanium
Philosofical Magazine Letters 71, 275-284 (1995)

 

A. Serra, D. J. Bacon
Computer simulation of screw dislocation interactions with twin boundaries in h. c. p. metals
Acta Metallurgica and Materialia 43, 4465-4481 (1995)

 

Yu. N. Osetsky, A. G. Mikhin, A. Serra
Study of Cu precipitates in a-iron by computer simulation: I Interatomic potentials and properties of Fe and Cu
Philosofical Magazine A 72, 361-381 (1995)

 

S. I. Golubov, Yu. N. Osetsky, A. Serra, A. V. Barashev
The evolution of Cu precipitates in binary Fe-Cu alloys during ageing and irradiation
Journal of Nuclear Materials 226, 252-255 (1995)

 

Yu. N. Osetsky, A. G. Mikhin, A. Serra
Computer simulation study of copper precipitates in a-iron
Journal of Nuclear Materials 212-215, 236-240 (1994)

 

D. J. Bacon, A. Serra
Modelling dislocation interactions with twin boundaries in a-Ti. Twinning in advanced materials
Minerals, Metals and Materials Society, 83-95 (1994)

 

A. Serra, D. J. Bacon
Computer simulation of twinning dislocations in Zr and other h. c. p. metals
Materials Science Forum 126-128, 69-72 (1993)

 

N. de Diego, A. Serra, D. Segers, L. Dorikens-Vanpraet, M. Dorikens
Positron-twins interaction in deformed Ti
Materials Science Forum 105-110, 949-952 (1992)

 

D. J. Bacon, A. Serra
Modelling dislocation structure and mobility in boundaries in h. c. p metals
in "Materials Modelling: From theory to technology"
Institute of Physics Publishing (1992) pp. 31-36

 

D. J. Bacon, A. Serra
Modelling dislocation structure and mobility in boundaries in h. c. p metals
in "Materials Modelling: From theory to technology"
Institute of Physics Publishing (1992) pp. 31-36

 

D. J. Bacon, A. Serra
The properties of twinning dislocations in a-Ti simulated with a many-body interatomic potential. Structure and properties of Interfaces in materials
Materials Research Society 238 (1992)

 

A. Serra, R. C. Pond, D. J. Bacon
Computer simulation of the structure and mobility of twinning dislocations in h. c. p. metals
Acta Metallurgica and Materialia 39, 1469-1480 (1991)

 

A. Serra, D. J. Bacon
Computer simulation of twinning dislocations in Magnisium using a many-body potential
Philosofical Magazine A 63, 1001-1012 (1991)

 

R. C. Pond, D. J. Bacon, A. Serra, A. P. Sutton
The crystallography and atomic structure of line defects in twin boundaries in h. c. p. metals
Metallurgical Transactions A 22, 1185-1196 (1991)